<i>catena</i>-Poly[[bis(μ-5-bromopyridine-3-carboxylato-κ^2^<i>O</i>:<i>O</i>')dicopper(II)]-bis(μ-5-bromopyridine-3-carboxylato)-κ^3^<i>O</i>,<i>O</i>':<i>N</i>;κ^3^<i>N</i>:<i>O</i>,<i>O</i>']
DeBurgomaster, Paul; Zubieta, Jon; Acta Crystallographica Section E 66 (2010) m1459–; doi:10.1107/S160053681004242X

data_2227953
_publ_section_title
;
 <i>catena</i>-Poly[[bis(\m-5-bromopyridine-3-carboxylato-\k^2^<i>O</i>:<i>O</i>')dicopper(II)]-bis(\m-5-bromopyridine-3-carboxylato)-\k^3^<i>O</i>,<i>O</i>':<i>N</i>;\k^3^<i>N</i>:<i>O</i>,<i>O</i>']
;
_journal_coeditor_code           RN2072
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1459
_journal_paper_doi               10.1107/S160053681004242X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C6 H3 Br N O2)4]'
_chemical_formula_moiety         'C24 H12 Br4 Cu2 N4 O8'
_chemical_formula_sum            'C24 H12 Br4 Cu2 N4 O8'
_chemical_formula_weight         931.11
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(\m-5-bromopyridine-3-carboxylato-
\k^2^<i>O</i>:<i>O</i>')dicopper(II)]-bis(\m-5-bromopyridine-3-carboxylato)-
\k^3^<i>O</i>,<i>O</i>':<i>N</i>;\k^3^<i>N</i>:<i>O</i>,<i>O</i>']
;
_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_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                 115.432(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1390(12)
_cell_length_b                   11.5866(13)
_cell_length_c                   12.6325(14)
_cell_measurement_reflns_used    3266
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.44
_cell_volume                     1472.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX 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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14281
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.925
_exptl_absorpt_correction_T_max  0.2564
_exptl_absorpt_correction_T_min  0.1955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      2.09(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+1.3076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                3218
_reflns_number_total             3571
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227953
_cod_database_fobs_code          2227953