Host-guest capability of a three-dimensional heterometallic macrocycle.
Fan, Qi-Jia; Lin, Yue-Jian; Hahn, F. Ekkehardt; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2240–2246; doi:10.1039/c7dt04453d

data_7045241
_publ_section_title
;
 Host-guest capability of a three-dimensional heterometallic macrocycle.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2240
_journal_page_last               2246
_journal_paper_doi               10.1039/c7dt04453d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C172 H230 Cu6 F12 N10 O58 Rh4 S4'
_chemical_formula_weight         4514.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-07 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.2437(14)
_cell_angle_beta                 111.7468(13)
_cell_angle_gamma                109.0984(13)
_cell_formula_units_Z            1
_cell_length_a                   16.7310(4)
_cell_length_b                   17.1520(4)
_cell_length_c                   22.1104(5)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.01
_cell_measurement_theta_min      2.23
_cell_volume                     5374.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53654
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    4.146
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             2322
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
 In asymmetric unit of this data, there were disordered
 anion and solvents (one triflate anion, one diethyl ether,
 two methanol and two water molecules) which could not be
 restrained properly. Therefore, SQUEEZE algorithm was used
 to omit them.
;
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         18675
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0813
_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^)+(0.1458P)^2^+11.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13340
_reflns_number_total             18675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04453d2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7045239--7045244.cif.'
_cod_database_code               7045241
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.682
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              8707