<i>trans</i>-Diaquabis(pyridine-2-carboxamide-<i>N</i>^1^,<i>O</i>)copper(II) Dichloride and Dibromide
Sieroń, L.; Bukowska-Strżyzewska, M.; Acta Crystallographica Section C 53 (1997) 296–298; doi:10.1107/S0108270196013364

data_2005999
_publ_section_title
;<i>trans</i>-Diaquabis(pyridine-2-carboxamide-<i>N</i>^1^,<i>O</i>)copper(II)
 Dichloride and Dibromide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              296
_journal_page_last               298
_journal_paper_doi               10.1107/S0108270196013364
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C6 H6 N2 O)2 (H2 O)2] Br2'
_chemical_formula_sum            'C12 H16 Br2 Cu N4 O4'
_chemical_formula_weight         503.65
_chemical_name_systematic
;
Diaqua-bis(pyridine-2-carboxamide-N',O)copper(II) Dibromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.400(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3722(6)
_cell_length_b                   10.2962(8)
_cell_length_c                   13.1279(14)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      3.8
_cell_volume                     858.78(14)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK60-10 Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2160
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 96
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.947
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Pale blue'
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      1.95
_exptl_crystal_density_method    'flotation in a mixture of CH~3~I and benzene'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.428
_refine_ls_extinction_coef       0.0076(12)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_obs          0.0286
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0507P)^2^ + 0.1218P] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0767
_refine_ls_wR_factor_obs         0.0746
_reflns_number_observed          1764
_reflns_number_total             1988
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1151.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'w = 1/[\s^2^(Fo^2^) +
(0.0507P)^2^ + 0.1218P] where P = (Fo^2^ + 2Fc^2^)/3' 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^(Fo^2^) + (0.0507P)^2^ +
0.1218P] where P = (Fo^2^ + 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H16 Cu N4 O4 Br2'
_cod_database_code               2005999