Six new metal-organic frameworks with multi-carboxylic acids and imidazole-based spacers: syntheses, structures and properties.
Wang, Feng; Ke, Xiaohuan; Zhao, Jinbo; Deng, Kejian; Leng, Xiaoke; Tian, Zhengfang; Wen, Lili; Li, Dongfeng; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11856–11865; doi:10.1039/c1dt11130b

data_7017354
_publ_section_title
;
 Six new metal-organic frameworks with multi-carboxylic acids and
 imidazole-based spacers: syntheses, structures and properties.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11856
_journal_page_last               11865
_journal_paper_doi               10.1039/c1dt11130b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C32 H18 Cd O17, C18 H16 N4'
_chemical_formula_sum            'C50 H34 Cd N4 O17'
_chemical_formula_weight         1075.21
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.487(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.498(3)
_cell_length_b                   11.7312(11)
_cell_length_c                   12.4676(12)
_cell_measurement_temperature    298(2)
_cell_volume                     4149.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16659
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick,1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                3536
_reflns_number_total             4306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11130b.txt
_cod_data_source_block           081204bm
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7017354