Poly[(μ~3~-5-bromonicotinato)(5-bromonicotinato)copper(II)]
Yang, Jun; Chen, Hong-Ji; Acta Crystallographica Section E 65 (2009) m1262–m1263; doi:10.1107/S1600536809038331

data_2223276
_publ_section_title
;
 Poly[(\m~3~-5-bromonicotinato)(5-bromonicotinato)copper(II)]
;
_journal_coeditor_code           BG2298
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1262
_journal_page_last               m1263
_journal_paper_doi               10.1107/S1600536809038331
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C6 H3 Br N O2)2]'
_chemical_formula_moiety         'C12 H6 Br2 Cu N2 O4'
_chemical_formula_sum            'C12 H6 Br2 Cu N2 O4'
_chemical_formula_weight         465.55
_chemical_name_systematic
;
Poly[(\m~3~-5-bromonicotinato)(5-bromonicotinato)copper(II)]
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.542(4)
_cell_length_b                   11.746(2)
_cell_length_c                   12.271(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.0162
_cell_measurement_theta_min      2.4373
_cell_volume                     3008.6(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15126
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    6.778
_exptl_absorpt_correction_T_max  0.3047
_exptl_absorpt_correction_T_min  0.2132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+6.737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                4904
_reflns_number_total             6502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2298.cif
_cod_data_source_block           I
_cod_original_cell_volume        3008.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223276
_cod_database_fobs_code          2223276