data_1000002.cif_molecule_0
loop_
_publ_author_name
'Vanhoyland, G.'
'Bour\'ee, F.'
'Van Bael, M. K.'
'Mullens, J.'
'Van Poucke, L. C.'
_publ_section_title
;
Structure determination and refinement of acid strontium oxalate from X-ray
and neutron powder diffraction
;
_journal_page_first              283
_journal_page_last               288
_journal_volume                  157
_journal_year                    2001
_[local]_cod_src_chemical_formula_structural Sr(DC2O4).0,5(C2O4).D2O
_[local]_cod_src_chemical_formula_sum 'Sr O7 C3 D3'
_[local]_cod_src_chemical_name_common
;
Deuterated acid strontium oxalate
;
_cell_angle_alpha                90.000
_cell_angle_beta                 97.60(1)
_cell_angle_gamma                90.000
_cell_length_a                   6.341(1)
_cell_length_b                   16.880(2)
_cell_length_c                   5.7798(8)
_chemical_formula_sum            Sr
_cod_data_source_file            cif_molecule_005.inp
_cod_data_source_block           1000002.cif
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 14
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr ?
O ?
C ?
D ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr Sr 0.8786 0.4184 0.7385 0.61(5) ? ? d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
Sr Sr 1_555 1 x,y,z 555 0 0 0 4 1
data_1000002.cif_molecule_1
loop_
_publ_author_name
'Vanhoyland, G.'
'Bour\'ee, F.'
'Van Bael, M. K.'
'Mullens, J.'
'Van Poucke, L. C.'
_publ_section_title
;
Structure determination and refinement of acid strontium oxalate from X-ray
and neutron powder diffraction
;
_journal_page_first              283
_journal_page_last               288
_journal_volume                  157
_journal_year                    2001
_[local]_cod_src_chemical_formula_structural Sr(DC2O4).0,5(C2O4).D2O
_[local]_cod_src_chemical_formula_sum 'Sr O7 C3 D3'
_[local]_cod_src_chemical_name_common
;
Deuterated acid strontium oxalate
;
_cell_angle_alpha                90.000
_cell_angle_beta                 97.60(1)
_cell_angle_gamma                90.000
_cell_length_a                   6.341(1)
_cell_length_b                   16.880(2)
_cell_length_c                   5.7798(8)
_chemical_formula_sum            'C2 D O4'
_cod_data_source_file            cif_molecule_005.inp
_cod_data_source_block           1000002.cif
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 14
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr ?
O ?
C ?
D ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C 0.6300 0.2384 0.5765 0.71(6) ? ? d
C3 C 0.6495 0.2790 0.3378 0.69(6) ? ? d
O1 O 0.6171 0.2290 0.1597 1.35(8) ? ? d
O2 O 0.6749 0.2813 0.7532 1.35(8) ? ? d
O5 O 0.5734 0.1682 0.5661 1.19(8) ? ? d
O7 O 0.6978 0.3493 0.3315 1.58(8) ? ? d
D3_4_555 D 0.6473 0.2544 0.0027 3.0(1) ? ? d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
C1 C1 1_555 1 x,y,z 555 0 0 0 4 1
C3 C3 1_555 1 x,y,z 555 0 0 0 4 1
O1 O1 1_555 1 x,y,z 555 0 0 0 4 1
O2 O2 1_555 1 x,y,z 555 0 0 0 4 1
O5 O5 1_555 1 x,y,z 555 0 0 0 4 1
O7 O7 1_555 1 x,y,z 555 0 0 0 4 1
D3_4_555 D3 4_555 4 x+1/2,-y+1/2,z+1/2 555 0 0 0 4 1
data_1000002.cif_molecule_2
loop_
_publ_author_name
'Vanhoyland, G.'
'Bour\'ee, F.'
'Van Bael, M. K.'
'Mullens, J.'
'Van Poucke, L. C.'
_publ_section_title
;
Structure determination and refinement of acid strontium oxalate from X-ray
and neutron powder diffraction
;
_journal_page_first              283
_journal_page_last               288
_journal_volume                  157
_journal_year                    2001
_[local]_cod_src_chemical_formula_structural Sr(DC2O4).0,5(C2O4).D2O
_[local]_cod_src_chemical_formula_sum 'Sr O7 C3 D3'
_[local]_cod_src_chemical_name_common
;
Deuterated acid strontium oxalate
;
_cell_angle_alpha                90.000
_cell_angle_beta                 97.60(1)
_cell_angle_gamma                90.000
_cell_length_a                   6.341(1)
_cell_length_b                   16.880(2)
_cell_length_c                   5.7798(8)
_chemical_formula_sum            'D2 O'
_cod_data_source_file            cif_molecule_005.inp
_cod_data_source_block           1000002.cif
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 14
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr ?
O ?
C ?
D ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ow3 O 0.8613 0.5630 0.5715 1.12(8) ? ? d
Dw1_2_555 D 0.7196 0.5700 0.4781 2.61(9) ? ? d
Dw2_2_555 D 0.8683 0.6041 0.6981 2.59(9) ? ? d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
Ow3 Ow3 1_555 1 x,y,z 555 0 0 0 4 1
Dw1_2_555 Dw1 2_555 2 -x+1/2,y+1/2,-z+1/2 555 0 0 0 4 1
Dw2_2_555 Dw2 2_555 2 -x+1/2,y+1/2,-z+1/2 555 0 0 0 4 1
data_1000002.cif_molecule_3
loop_
_publ_author_name
'Vanhoyland, G.'
'Bour\'ee, F.'
'Van Bael, M. K.'
'Mullens, J.'
'Van Poucke, L. C.'
_publ_section_title
;
Structure determination and refinement of acid strontium oxalate from X-ray
and neutron powder diffraction
;
_journal_page_first              283
_journal_page_last               288
_journal_volume                  157
_journal_year                    2001
_[local]_cod_src_chemical_formula_structural Sr(DC2O4).0,5(C2O4).D2O
_[local]_cod_src_chemical_formula_sum 'Sr O7 C3 D3'
_[local]_cod_src_chemical_name_common
;
Deuterated acid strontium oxalate
;
_cell_angle_alpha                90.000
_cell_angle_beta                 97.60(1)
_cell_angle_gamma                90.000
_cell_length_a                   6.341(1)
_cell_length_b                   16.880(2)
_cell_length_c                   5.7798(8)
_chemical_formula_sum            'C2 O4'
_cod_data_source_file            cif_molecule_005.inp
_cod_data_source_block           1000002.cif
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 14
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr ?
O ?
C ?
D ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C2 C 0.5849 0.5177 0.0912 0.49(5) ? ? d
O4 O 0.7759 0.5072 0.0679 1.14(8) ? ? d
O6 O 0.5139 0.5549 0.2612 1.45(9) ? ? d
C2_3_554 C 0.4151 0.4823 -0.0912 0.49(5) ? ? d
O4_3_554 O 0.2241 0.4928 -0.0679 1.14(8) ? ? d
O6_3_554 O 0.4861 0.4451 -0.2612 1.45(9) ? ? d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
C2 C2 1_555 1 x,y,z 555 0 0 0 4 1
O4 O4 1_555 1 x,y,z 555 0 0 0 4 1
O6 O6 1_555 1 x,y,z 555 0 0 0 4 1
C2_3_554 C2 3_554 3 -x,-y,-z 554 0 0 -1 4 1
O4_3_554 O4 3_554 3 -x,-y,-z 554 0 0 -1 4 1
O6_3_554 O6 3_554 3 -x,-y,-z 554 0 0 -1 4 1
