A Noninterpenetrated Metal‒Organic Framework Built from an Enlarged Tetracarboxylic Acid for Small Hydrocarbon Separation
Cai, Jianfeng; Yu, Jiancan; Wang, Hailong; Duan, Xing; Zhang, Qi; Wu, Chuande; Cui, Yuanjing; Yu, Yang; Wang, Zhiyu; Chen, Banglin; Qian, Guodong; Crystal Growth & Design 15 (2015) 4071–; doi:10.1021/acs.cgd.5b00675

data_4513377
_publ_section_title
;
 A Noninterpenetrated Metal--Organic Framework Built from an Enlarged
 Tetracarboxylic Acid for Small Hydrocarbon Separation
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4071
_journal_paper_doi               10.1021/acs.cgd.5b00675
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C48 H22 Cu2 O12'
_chemical_formula_weight         917.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.580(4)
_cell_length_b                   39.580(4)
_cell_length_c                   27.445(5)
_cell_measurement_reflns_used    102592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      1.03
_cell_volume                     42995(10)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1722
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_laue_measured_fraction_full 0.979
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57257
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         0.728
_exptl_absorpt_coefficient_mu    0.211
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.284
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         10255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4083
_reflns_number_total             10255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00675_si_002.cif
_cod_data_source_block           ZJU31
_cod_depositor_comments          'Adding full bibliography for 4513377.cif.'
_cod_original_cell_volume        42996(11)
_cod_database_code               4513377
_shelxl_version_number           2014/6
_shelx_res_checksum              96857
_shelx_hkl_checksum              27183
_shelx_fab_checksum              14375