A flexible, porous, cluster-based Zn-pyrazolate-dicarboxylate framework showing selective adsorption properties
Chen, Kai-Jie; He, Chun-Ting; Liao, Pei-Qin; Wei, Yong-Sheng; Zhang, Peng-Xiang; Xue, Wei; Zhang, Wei-Xiong; Zhang, Jie-Peng; Chen, Xiao-Ming; New Journal of Chemistry 38 (2014) 2002–; doi:10.1039/c3nj00918a

data_7054053
_publ_section_title
;
 A flexible, porous, cluster-based Zn-pyrazolate-dicarboxylate framework
 showing selective adsorption properties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2002
_journal_paper_doi               10.1039/c3nj00918a
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C87.5 H81.5 N8.5 O26.5 Zn7'
_chemical_formula_weight         2133.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.66396(16)
_cell_length_b                   23.95890(14)
_cell_length_c                   18.11334(12)
_cell_measurement_temperature    150(2)
_cell_volume                     9401.63(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16824
_diffrn_reflns_theta_full        62.49
_diffrn_reflns_theta_max         62.49
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.7799
_exptl_absorpt_correction_T_min  0.5075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Two and a half N,N-dimethylformamide and two water molecules 
were omitted through the squeeze routine. 
;
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+3.6564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                6587
_reflns_number_total             7349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00918a.txt
_cod_data_source_block           1-150K
_cod_original_sg_symbol_H-M      pbca
_cod_original_formula_sum        'C87.50 H81.50 N8.50 O26.50 Zn7'
_cod_database_code               7054053