<i>catena</i>-Poly[[chloro(pyridinium-3-carboxylato-κ<i>O</i>)zinc(II)]-μ-nicotinato-κ^2^<i>O</i>:<i>N</i>]
Ghazzali, Mohamed; Abu-Youssef, Morsy A. M.; Langer, Vratislav; Acta Crystallographica Section E 63 (2007) m114–m116; doi:10.1107/S1600536806051282

data_2211915
_publ_section_title
<i>catena</i>-Poly[[chloro(pyridinium-3-carboxylato-\k<i>O</i>)zinc(II)]-\m-nicotinato-\k^2^<i>O</i>:<i>N</i>]
_journal_coeditor_code           OM2066
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m114
_journal_page_last               m116
_journal_paper_doi               10.1107/S1600536806051282
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C6 H4 N O2) Cl (C6 H5 N O2)]'
_chemical_formula_moiety         'C12 H9 Cl N2 O4 Zn'
_chemical_formula_sum            'C12 H9 Cl N2 O4 Zn'
_chemical_formula_weight         346.03
_chemical_name_systematic
;
catena-Poly[[chloro(pyridinium-3-carboxylato-\kO)zinc(II)]-
\m-nicotinato-\k^2^O:N]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0493(2)
_cell_length_b                   7.70500(10)
_cell_length_c                   12.91150(10)
_cell_measurement_reflns_used    4195
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.08
_cell_volume                     1290.00(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6430
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0709P)^2^+5.3068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                1104
_reflns_number_total             1341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2066.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211915
_cod_database_fobs_code          2211915