Formation of a N/O/F-Rich and Rooflike Cluster-Based Highly Stable Cu(I/II)-MOF for Promising Pipeline Natural Gas Upgrading by the Recovery of Individual C<sub>3</sub>H<sub>8</sub> and C<sub>2</sub>H<sub>6</sub> Gases.
Cheng, Hongtao; Wang, Qian; Meng, Liuli; Sheng, Pan; Zhang, Zonghui; Ding, Min; Gao, Yajun; Bai, Junfeng; ACS applied materials & interfaces 13 (2021) 40713–40723; doi:10.1021/acsami.1c11971

data_4518954
_publ_section_title
;
 Formation of a N/O/F-Rich and Rooflike Cluster-Based Highly Stable
 Cu(I/II)-MOF for Promising Pipeline Natural Gas Upgrading by the Recovery
 of Individual C<sub>3</sub>H<sub>8</sub> and C<sub>2</sub>H<sub>6</sub>
 Gases.
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              40713
_journal_page_last               40723
_journal_paper_doi               10.1021/acsami.1c11971
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C54 H32 Cu6 F6 N26 O15'
_chemical_formula_weight         1780.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.8370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8313(3)
_cell_length_b                   16.5089(2)
_cell_length_c                   22.0041(3)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      4.32
_cell_volume                     8373.06(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.408
_diffrn_reflns_theta_min         3.527
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.743
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+29.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7494
_reflns_number_total             8281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c11971_si_002.cif
_cod_data_source_block           z_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518954
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.780
_shelx_res_checksum              61784
_shelx_hkl_checksum              32678
_shelx_fab_checksum              7883