Synthesis, crystal structures and properties of transition metal coordination polymers based on a rigid triazole dicarboxylic acid
Yu, Meihui; Hu, Ming; Wu, Zhenting; RSC Advances 3 (2013) 25175–; doi:10.1039/c3ra43425g

data_7239201
_publ_section_title
;
 Synthesis, crystal structures and properties of transition metal
 coordination polymers based on a rigid triazole dicarboxylic acid
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              25175
_journal_paper_doi               10.1039/c3ra43425g
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C32 H30 N6 O17 Zn4'
_chemical_formula_weight         1032.18
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_H-M   'C 1 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                 99.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.321(6)
_cell_length_b                   12.9865(16)
_cell_length_c                   14.312(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3728.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.1930
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5345
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.9396
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     1532
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1533P)^2^+26.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3252
_reflns_number_gt                2620
_reflns_number_total             4354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43425g.txt
_cod_data_source_block           exp_2348
_cod_original_cell_volume        3728.2(13)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7239201