Tailoring the structures and gas adsorption properties of copper-bent diisophthalate frameworks by substituent-driven ligand conformation regulation strategy
He, Minghui; Gao, Xiaoxia; Xu, Tingting; Jiang, Zhenzhen; He, Yabing; CrystEngComm  (2019) –; doi:10.1039/C9CE01018A

data_7234015
_publ_section_title
;
 Tailoring the structures and gas adsorption properties of copper-bent
 diisophthalate frameworks by substituent-driven ligand conformation
 regulation strategy
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01018A
_journal_year                    2019
_chemical_formula_moiety         '[C22H14Cu2O10].6DMF.H2O'
_chemical_formula_sum            'C40 H58 Cu2 N6 O17'
_chemical_formula_weight         1022.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-16 deposited with the CCDC.    2019-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   24.9038(10)
_cell_length_b                   33.4493(12)
_cell_length_c                   18.3388(7)
_cell_measurement_reflns_used    30585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0
_cell_measurement_theta_min      0.96
_cell_volume                     15276.5(10)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30571
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        66.489
_diffrn_reflns_theta_max         66.489
_diffrn_reflns_theta_min         2.212
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             6408
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         11714
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                11082
_reflns_number_total             11714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01018a2.cif
_cod_data_source_block           ZJNU-101
_cod_database_code               7234015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.780
_refine_ls_platon_squeeze_details
;
The solvent molecules were highly disordered, and thus their locations
cannot be precisely determined. To address this issue, electron density 
peaks of solvent molecules were removed by the PLATON/SQUEEZE procedure,
therefore producing a set of solvent-free diffraction intensities for 
further structural refinement.
;
_shelx_res_checksum              15400
_shelx_fab_checksum              9661