Poly[[<i>trans</i>-dibromocopper(II)]-di-μ-3-pyridinecarbonitrile-κ^4^<i>N</i>^1^:<i>N</i>^3^]
Xin-Hua Li; Hua-Yue Wu; Jin-Guo Hu; Acta Crystallographica Section E 60 (2004) m1533–m1535; doi:10.1107/S1600536804023578

data_2204370
_publ_section_title
Poly[[<i>trans</i>-dibromocopper(II)]-di-\m-3-pyridinecarbonitrile-\k^4^<i>N</i>^1^:<i>N</i>^3^]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1533
_journal_page_last               m1535
_journal_paper_doi               10.1107/S1600536804023578
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu Br2 (C6 H4 N2)2]'
_chemical_formula_moiety         'C12 H8 Br2 Cu N4'
_chemical_formula_sum            'C12 H8 Br2 Cu N4'
_chemical_formula_weight         431.58
_chemical_name_systematic
;
Poly[[trans-dibromocopper(II)]-di-\m-3-pyridinecarbonitrile-\k^2^N^1^:N^3^]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.563(2)
_cell_angle_beta                 107.909(2)
_cell_angle_gamma                98.437(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0410(10)
_cell_length_b                   7.2791(10)
_cell_length_c                   8.0673(11)
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      3.11
_cell_volume                     331.70(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1758
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.658
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             207
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.526
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.043P)^2^+0.2371P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1098
_reflns_number_total             1171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6277.cif
_cod_data_source_block           I
_cod_database_code               2204370
_cod_database_fobs_code          2204370