Crystal engineering of a hybrid metal‒organic host framework and its single-crystal-to-single-crystal guest exchange using second sphere coordination
Li, Lei; Tong, Jian; Guo, Fang; Martí-Rujas, Javier; CrystEngComm 18 (2016) 2284–; doi:10.1039/C5CE02093J

data_7224385
_publ_section_title
;
 Crystal engineering of a hybrid metal--organic host framework and its
 single-crystal-to-single-crystal guest exchange using second sphere
 coordination
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2284
_journal_paper_doi               10.1039/C5CE02093J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C54 H68.4 Br10 Cd N9 O0.7'
_chemical_formula_weight         1766.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5850(19)
_cell_length_b                   24.232(5)
_cell_length_c                   14.047(3)
_cell_measurement_reflns_used    7784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.53
_cell_measurement_theta_min      1.5
_cell_volume                     3253.4(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_number            4721
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.497
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.585
_diffrn_source                   'Alba-CELLS, Barcelona, Catalonia'
_exptl_absorpt_coefficient_mu    8.048
_exptl_absorpt_correction_T_max  0.1346
_exptl_absorpt_correction_T_min  0.1294
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.147
_refine_diff_density_min         -2.223
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1511P)^2^+9.9189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3986
_reflns_number_total             4721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02093j2.cif
_cod_data_source_block           1G2
_cod_depositor_comments
'Adding full bibliography for 7224384--7224385.cif.'
_cod_original_formula_sum        'C54 H68.40 Br10 Cd N9 O0.70'
_cod_database_code               7224385
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.180
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              31884