A one-dimensional zinc(II) coordination polymer incorporating [1,1'-biphenyl]-4,4'-dicarboxylate and <i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)-[1,1'-biphenyl]-4,4'-dicarboxamide ligands
Zhou, Wen; Wang, Jian; Acta Crystallographica Section C 69 (2013) 486–490; doi:10.1107/S0108270113008111

data_2018965
_publ_section_title
;
 A one-dimensional zinc(II) coordination polymer incorporating
 [1,1'-biphenyl]-4,4'-dicarboxylate and
 <i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)-[1,1'-biphenyl]-4,4'-dicarboxamide
 ligands
;
_journal_coeditor_code           KY3027
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              486
_journal_page_last               490
_journal_paper_doi               10.1107/S0108270113008111
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn2 (C14 H8 O4) Cl2 (C26 H22 N4 O2)3]'
_chemical_formula_moiety         'C46 H37 N6 O5 Cl Zn'
_chemical_formula_sum            'C46 H37 Cl N6 O5 Zn'
_chemical_formula_weight         854.64
_chemical_name_systematic
<i>catena</i>-Poly[[[<i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)-[1,1'-biphenyl]-4,4'-dicarboxamide]chloridozinc(II)]-\m-[1,1'-biphenyl]-4,4'-dicarboxylato-[[<i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)-[1,1'-biphenyl]-4,4'-dicarboxamide]chloridozinc(II)]-\m-[<i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)-[1,1'-biphenyl]-4,4'-dicarboxamide]]
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.696(2)
_cell_angle_beta                 80.675(2)
_cell_angle_gamma                89.888(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9365(2)
_cell_length_b                   9.7815(2)
_cell_length_c                   22.3819(5)
_cell_measurement_reflns_used    2336
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.48
_cell_measurement_theta_min      2.31
_cell_volume                     1927.34(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28062
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0000P)^2^+0.6236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                4948
_reflns_number_total             7549
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ky3027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2018965
_cod_database_fobs_code          2018965