Construction and selective gas adsorption properties of two heteroSBU MOFs based on unsymmetrical tetracarboxylate linkers
Xu, Tingting; Fan, Lihui; Zhou, Ping; Jiang, Zhenzhen; Chen, Haonan; Lu, Huangyan; He, Yabing; CrystEngComm  (2020) –; doi:10.1039/D0CE01014F

data_7240961
_publ_section_title
;
 Construction and selective gas adsorption properties of two heteroSBU
 MOFs based on unsymmetrical tetracarboxylate linkers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01014F
_journal_year                    2020
_chemical_formula_moiety         '[Cu4L2(H2O)4(DMF)].5.5DMF.H2O'
_chemical_formula_sum            'C51.5 H67.5 Cu4 N6.5 O27.5'
_chemical_formula_weight         1471.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.080(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3334(10)
_cell_length_b                   25.6921(12)
_cell_length_c                   15.8595(13)
_cell_measurement_reflns_used    28259
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     6600.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28259
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.642
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            bule
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.588
_refine_diff_density_min         -4.979
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7683
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6945
_reflns_number_total             7683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01014f2.cif
_cod_data_source_block           ZJNU-9
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C51.50 H67.50 Cu4 N6.50 O27.50'
_cod_database_code               7240961
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.876
_shelx_res_checksum              41820
_shelx_fab_checksum              72854