Synthesis and gas sorption properties of a homochiral metal‒organic framework with octahedral cages
Xu, Zhong-Xuan; Wu, Xin; Liu, Juan; Kang, Yao; Zhang, Jian; CrystEngComm 17 (2015) 6107–; doi:10.1039/C5CE01094B

data_7221147
_publ_section_title
;
 Synthesis and gas sorption properties of a homochiral metal--organic
 framework with octahedral cages
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6107
_journal_paper_doi               10.1039/C5CE01094B
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         C38H30Cu3N4O15,C4H8O,6.25(H2O)
_chemical_formula_sum            'C42 H52.5 Cu3 N4 O22.25'
_chemical_formula_weight         1160.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.329(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7929(8)
_cell_length_b                   12.4871(7)
_cell_length_c                   19.5025(9)
_cell_measurement_reflns_used    3486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1730
_cell_measurement_theta_min      4.1090
_cell_volume                     5022.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9300
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         10089
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.48726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2390
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The contributions of some six water molecules  were removed 
   from the formula unit by the SQUEEZE process
;
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         6627
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                5485
_reflns_number_total             6627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01094b2.cif
_cod_data_source_block           1-L_CCDC_1404914
_cod_depositor_comments          'Adding full bibliography for 7221147.cif.'
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C42 H52.50 Cu3 N4 O22.25'
_cod_database_code               7221147