A Porous Metal-Organic Framework Constructed from Carboxylate-Pyrazolate Shared Heptanuclear Zinc Clusters: Synthesis, Gas Adsorption, and Guest-Dependent Luminescent Properties
Qingshu Zheng; Feilong Yang; Mingli Deng; Yun Ling; Xiaofeng Liu; Zhenxia Chen; Yunhua Wang; Linhong Weng; Yaming Zhou; Inorganic Chemistry 52 (2013) 10368–10374; doi:10.1021/ic401092j

data_4335942
_publ_section_title
;
 A Porous Metal-Organic Framework Constructed from Carboxylate-Pyrazolate
 Shared Heptanuclear Zinc Clusters: Synthesis, Gas Adsorption, and
 Guest-Dependent Luminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10368
_journal_page_last               10374
_journal_paper_doi               10.1021/ic401092j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C76 H52 N6 O18 Zn7'
_chemical_formula_weight         1794.82
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.74(3)
_cell_angle_beta                 73.26(3)
_cell_angle_gamma                68.59(3)
_cell_formula_units_Z            1
_cell_length_a                   12.880(3)
_cell_length_b                   16.861(3)
_cell_length_c                   17.325(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3312.1(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         1.243
_exptl_absorpt_coefficient_mu    1.287
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.004
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         15215
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1736P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10968
_reflns_number_total             15215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic401092j_si_002.cif
_cod_data_source_block           mo21108as
_cod_original_cell_volume        3311.9(15)
_cod_database_code               4335942
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.882
_shelxl_version_number           2013-2
_shelx_res_checksum              46159