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_7224384
_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            'C53 H68 Br10 Cd N8 O'
_chemical_formula_weight         1744.65
_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                 94.128(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6221(9)
_cell_length_b                   24.191(3)
_cell_length_c                   13.9910(14)
_cell_measurement_reflns_used    5176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.07
_cell_measurement_theta_min      3.66
_cell_volume                     3248.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17743
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        65.810
_diffrn_reflns_theta_max         65.810
_diffrn_reflns_theta_min         3.167
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    10.221
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       micro-plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+21.0139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4144
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02093j2.cif
_cod_data_source_block           1G1
_cod_depositor_comments
'Adding full bibliography for 7224384--7224385.cif.'
_cod_original_cell_volume        3248.3(6)
_cod_database_code               7224384
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.685
_shelx_res_checksum              18934