Multifarious zinc coordination polymers based on biphenyl-3,3',5,5'-tetracarboxylate and different flexibility of N-donor ligands
Li, Qipeng; Qian, Jinjie; RSC Advances  (2014) –; doi:10.1039/C4RA04505J

data_7217089
_publ_section_title
;
 Multifarious zinc coordination polymers based on
 biphenyl-3,3',5,5'-tetracarboxylate and different flexibility of N-donor
 ligands
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA04505J
_journal_year                    2014
_chemical_formula_sum            'C13 H11 N O6 Zn'
_chemical_formula_weight         342.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.204(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.277(3)
_cell_length_b                   9.581(4)
_cell_length_c                   18.528(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1286.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9888
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.6979
_exptl_absorpt_correction_T_min  0.6430
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+2.6279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                2569
_reflns_number_total             2852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra04505j2.cif
_cod_data_source_block           Zn-bptc-bpy
_cod_original_cell_volume        1286.5(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7217089