<i>catena</i>-Poly[[tripyridinenickel(II)]-μ-5-bromoisophthalato]
Liu, Lijun; Acta Crystallographica Section E 64 (2008) m974–; doi:10.1107/S1600536808018916

data_2218691
_publ_section_title
;
 <i>catena</i>-Poly[[tripyridinenickel(II)]-\m-5-bromoisophthalato]
;
_journal_coeditor_code           FJ2127
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m974
_journal_paper_doi               10.1107/S1600536808018916
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C8 H3 Br O4) (C5 H5 N)3]'
_chemical_formula_moiety         'C23 H18 Br N3 Ni O4'
_chemical_formula_sum            'C23 H18 Br N3 Ni O4'
_chemical_formula_weight         539.02
_chemical_name_systematic
;
catena-Poly[[tripyridinenickel(II)]-\m-5-bromoisophthalato]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.504(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6621(6)
_cell_length_b                   16.0190(6)
_cell_length_c                   14.8755(5)
_cell_measurement_reflns_used    9035
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.7
_cell_volume                     4359.2(3)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.034
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22727
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.34
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.036
_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^)+(0.0529P)^2^+2.0236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                4195
_reflns_number_total             5402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2127.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218691
_cod_database_fobs_code          2218691