Bis(4-bromopyrazole)dichlorocopper(II)
Valle, G.; Ettorre, R.; Peruzzo, V.; Acta Crystallographica Section C 51 (1995) 1293–1295; doi:10.1107/S0108270195000163

data_2003712
_publ_section_title
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 Bis(4-bromopyrazole)dichlorocopper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1293
_journal_page_last               1295
_journal_paper_doi               10.1107/S0108270195000163
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H6 Br2 Cl2 Cu1 N4'
_chemical_formula_sum            'C6 H6 Br2 Cl2 Cu N4'
_chemical_formula_weight         428.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV and SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 95.2(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.851(1)
_cell_length_b                   15.077(2)
_cell_length_c                   9.990(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     577.6(2)
_diffrn_measurement_device       'Philips PW 1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1462
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.19
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.46
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.71
_refine_ls_hydrogen_treatment    refiso
_refine_ls_number_parameters     82
_refine_ls_number_reflns         833
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.361
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/|\s^2^(F)+0.00436F^2^|'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          833
_reflns_number_total             1385
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            na1136.cif
_cod_data_source_block           na1136a
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/|\s^2^(F)+0.00436F^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)+0.00436F^2^|'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H6 Br2 Cl2 Cu1 N4'
_cod_database_code               2003712