Syntheses and characterization of four 2D metal-organic networks based on rigid imidazolate/carboxylate functionalized ligand - Effect of the torsion of the ligands on crystal structures and properties
Jing-Si Yang; Jiang Zhu; Rui-Bin Liu; Jun Ni; Zhi-Duo Chang; Tao Hu; Jian-Jun Zhang; Chang-Gong Meng; Inorganica Chimica Acta 393 (2012) 117–126; doi:

data_1512698
_publ_section_title
;
 Syntheses and characterization of four 2D metal-organic networks based on
 rigid imidazolate/carboxylate functionalized ligand - Effect of the
 torsion of the ligands on crystal structures and properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              117
_journal_page_last               126
_journal_volume                  393
_journal_year                    2012
_chemical_formula_sum            'C18.5 H17 N3 O6.5 S Zn'
_chemical_formula_weight         482.78
_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                 103.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.13(3)
_cell_length_b                   13.94(2)
_cell_length_c                   10.342(18)
_cell_measurement_reflns_used    588
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      2.50
_cell_volume                     2120(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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  0.1279
_diffrn_reflns_av_sigmaI/netI    0.1681
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.295768
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0807
_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^)+(0.0789P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                1778
_reflns_number_total             3711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-117-126-1.cif
_cod_data_source_block           q1
_cod_original_cell_volume        2121(6)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_original_formula_sum        'C18.50 H17 N3 O6.50 S Zn'
_cod_database_code               1512698