Coordination supramolecular assemblies of a monohydroxycucurbit[7]uril and their potential applications in gas sorption.
Gao, Rui Han; Hua, Zi-Yi; Chen, Kai; Xu, Jing; Zhu, Qian-Jiang; Tao, Zhu; Zhao, Jiang-Lin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1942–1947; doi:10.1039/c7dt03361c

data_7045204
_publ_section_title
;
 Coordination supramolecular assemblies of a monohydroxycucurbit[7]uril
 and their potential applications in gas sorption.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1942
_journal_page_last               1947
_journal_paper_doi               10.1039/c7dt03361c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C42 H126 Ca1.5 Cd2 Cl8 N28 O56'
_chemical_formula_weight         2488.23
_chemical_name_common            NO.1
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.685(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.856(6)
_cell_length_b                   17.205(7)
_cell_length_c                   29.292(10)
_cell_measurement_reflns_used    9298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      1.35
_cell_volume                     8467(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54511
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.35
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5136.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       0.00000(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         19446
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1660
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4153
_refine_ls_wR_factor_ref         0.4337
_reflns_number_gt                9298
_reflns_number_total             19446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03361c2.cif
_cod_data_source_block           p_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7045203--7045204.cif.'
_cod_original_cell_volume        8466(5)
_cod_original_sg_symbol_H-M      P(21/n)
_cod_original_formula_sum        'C42 H126 Ca1.50 Cd2 Cl8 N28 O56'
_cod_database_code               7045204