Poly[tetrabromidohexakis(μ~2~-isonicotinato)bis(μ~2~-pyridinium-4-carboxylato)pentazinc(II)]
Lu, Jilin; Zhang, Dashun; Li, Lin; Liu, Beiping; Acta Crystallographica Section E 63 (2007) m2147–; doi:10.1107/S1600536807033016

data_2214725
_publ_section_title
Poly[tetrabromidohexakis(\m~2~-isonicotinato)bis(\m~2~-pyridinium-4-carboxylato)pentazinc(II)]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2147
_journal_paper_doi               10.1107/S1600536807033016
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn5 Br4 (C6 H4 N O2)6 (C6 H5 N O2)2]'
_chemical_formula_moiety         'C48 H34 Br4 N8 O16 Zn5'
_chemical_formula_sum            'C48 H34 Br4 N8 O16 Zn5'
_chemical_formula_weight         1625.32
_chemical_name_systematic
;
catena-poly[tetrabromido-hexakis(isonicotinato)-bis(1<i>H</i>-\
isonicotinato)pentazinc(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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.096(3)
_cell_length_b                   13.614(3)
_cell_length_c                   14.781(3)
_cell_measurement_reflns_used    19365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_cell_volume                     2580.5(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24795
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    5.468
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0355P)^2^+3.1559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                4756
_reflns_number_total             5899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2280.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214725
_cod_database_fobs_code          2214725