scripts/cif_fix_values: tests/cases/cif_fix_values_027.inp data_2001508: NOTE, data item '_cell_measurement_temperature' value 'Room temperature' was changed to '295(2)' -- the room/ambient temperature average [293;298] in kelvins (K) was taken.
scripts/cif_fix_values: tests/cases/cif_fix_values_027.inp data_2001508: NOTE, data item '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0136F^2^]' was changed to 'calc'. A new data item '_refine_ls_weighting_details' was created with the value set to 'w = 1/[\s^2^(F)+0.0136F^2^]'.
data_2001508
loop_
_publ_author_name
'Valle, G.'
'S\'anchez Gonz\'alez, A.'
'Ettorre, R.'
_publ_section_title
;
 Structure of dibromobis(2-chloroimidazole)copper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1298
_journal_page_last               1300
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C6 H6 Br2 Cl2 Cu N4'
_chemical_formula_weight         428.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'SHELX76 and IntTabIV'
_cell_angle_alpha                90
_cell_angle_beta                 91.00(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2770(10)
_cell_length_b                   12.720(2)
_cell_length_c                   11.887(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     1251.3(3)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3002
_diffrn_reflns_theta_max         56.0
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_count 180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.9
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.27
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         '2.8 (near Br)'
_refine_diff_density_min         '-3.0 (near Br)'
_refine_ls_goodness_of_fit_obs   0.83
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1197
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.192
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0136F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          1197
_reflns_number_total             1508
_reflns_observed_criterion       F>7\s(F)
_[local]_cod_data_source_file    na1027.cif
_[local]_cod_data_source_block   na1027_structure_1_of_1
_[local]_cod_chemical_formula_sum_orig 'C6 H6 Br2 Cl2 Cu1 N4'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value 'Room temperature'
was changed to '295(2)' -- the room/ambient temperature average
[293;298] in kelvins (K) was taken.

data item '_refine_ls_weighting_scheme' value
'1/[\s^2^(F)+0.0136F^2^]' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
1/[\s^2^(F)+0.0136F^2^]'.

Automatic conversion script
Id: <script_name> <revision_nr> <date> <time> <author> 
;
_cod_database_code               2001508
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 1.0000 .14056(8) .2500 .0337(4)
Br(1) .73018(7) .07469(6) .27475(6) .0429(3)
Cl(2) .8832(3) .3629(2) .3887(2) .0609(8)
N(1) 1.0220(9) .2651(6) .5693(6) .054(2)
N(3) 1.0342(7) .1784(5) .4108(4) .038(2)
C(2) .9814(8) .2636(6) .4576(6) .041(2)
C(4) 1.1092(9) .1191(6) .4947(6) .046(2)
C(5) 1.1010(10) .1762(8) .5931(6) .056(3)
H(1)N1 .982070 .300250 .607620 ?
H(1)C4 1.150300 .050370 .491460 ?
H(1)C5 1.148650 .159950 .681610 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Br(1) 2.4080(10) yes
Cu Br(1)' 2.4081(9) no
Cu N(3) 1.987(5) yes
Cu N(3)' 1.987(5) no
Cl(2) C(2) 1.704(8) no
Cl(2)' C(2)' 1.702(8) no
N(1) C(2) 1.364(10) no
N(1) C(5) 1.335(12) no
N(1) H(1)N1 0.722(7) no
N(1)' C(2)' 1.364(10) no
N(1)' C(5)' 1.335(12) no
N(3) C(2) 1.298(9) no
N(3) C(4) 1.388(9) no
N(3)' C(2)' 1.298(9) no
N(3)' C(4)' 1.388(9) no
C(4) C(5) 1.379(11) no
C(4)' C(5)' 1.379(11) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(3) Cu N(3)' 152.0(3) yes
Br(1)' Cu N(3)' 94.8(2) no
Br(1)' Cu N(3) 94.9(2) no
Br(1) Cu N(3)' 94.9(2) yes
Br(1) Cu N(3) 94.8(2) yes
Br(1) Cu Br(1)' 139.30(10) yes
C(5) N(1) H(1)N1 128.3(8) no
C(2) N(1) H(1)N1 121.0(8) no
C(2) N(1) C(5) 107.8(7) no
C(2)' N(1)' C(5)' 107.8(7) no
Cu N(3) C(4) 127.9(5) no
Cu N(3) C(2) 124.9(5) no
C(2) N(3) C(4) 107.2(6) no
Cu N(3)' C(4)' 127.9(5) no
Cu N(3)' C(2)' 124.9(5) no
C(2)' N(3)' C(4)' 107.2(6) no
N(1) C(2) N(3) 110.5(7) no
Cl(2) C(2) N(3) 125.1(6) no
Cl(2) C(2) N(1) 124.4(6) no
N(1)' C(2)' N(3)' 110.5(7) no
Cl(2)' C(2)' N(3)' 125.0(6) no
Cl2' C(2)' N(1)' 124.4(6) no
N(3) C(4) C(5) 107.2(7) no
N(3)' C(4)' C(5)' 107.2(7) no
N(1) C(5) C(4) 107.3(8) no
N(1)' C(5)' C(4)' 107.3(8) no
