A Microporous Metal‒Organic Framework Constructed from a New Tetracarboxylic Acid for Selective Gas Separation
Alawisi, Hussah; Li, Bin; He, Yabing; Arman, Hadi D.; Asiri, Abdullah M.; Wang, Hailong; Chen, Banglin; Crystal Growth & Design 14 (2014) 2522–; doi:10.1021/cg500235j

data_4510407
_publ_section_title
;
 A Microporous Metal--Organic Framework Constructed from a New
 Tetracarboxylic Acid for Selective Gas Separation
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2522
_journal_paper_doi               10.1021/cg500235j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C50 H36 N2 O10 Zn2, C6 H14 N2 O2, O2'
_chemical_formula_sum            'C56 H50 N4 O14 Zn2'
_chemical_formula_weight         1133.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 116.226(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.053(6)
_cell_length_b                   11.363(4)
_cell_length_c                   18.518(6)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.36
_cell_volume                     3218.9(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC12/Saturn 724 CCD'
_diffrn_measurement_method       '\w 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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.062
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.663
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3484
_refine_ls_wR_factor_ref         0.3606
_reflns_number_gt                5199
_reflns_number_total             5629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500235j_si_002.cif
_cod_data_source_block           qq
_cod_depositor_comments          'Adding full bibliography for 4510407.cif.'
_cod_original_cell_volume        3219.0(18)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4510407