Tetrakis(imidazole)copper(II) Dibromide, [Cu(Him)~4~]Br~2~
Parker, O. J.; Breneman, G. L.; Acta Crystallographica Section C 51 (1995) 1097–1099; doi:10.1107/S010827019401139X

data_2003544
_publ_section_title
;
 Tetrakis(imidazole)copper(II) Dibromide, [Cu(Him)~4~]Br~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1097
_journal_page_last               1099
_journal_paper_doi               10.1107/S010827019401139X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H16 Br2 Cu N8'
_chemical_formula_sum            'C12 H16 Br2 Cu N8'
_chemical_formula_weight         495.667
_space_group_IT_number           15
_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
;
Cromer & Mann (1968) and
International Tables for X-ray Crystallography (1974, Vol. IV)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.95(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.739(4)
_cell_length_b                   9.029(1)
_cell_length_c                   14.269(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      19.98
_cell_volume                     1707.4(7)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1723
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.91
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.97
_exptl_absorpt_correction_T_max  .989
_exptl_absorpt_correction_T_min  .349
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.54
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.09
_refine_ls_hydrogen_treatment
' H atoms riding with C---H 0.95 and N-H 0.90\%A'
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1359
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1359
_reflns_number_total             1673
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            fg1007.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0004F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1707.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003544