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_7045240
_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            'C145 H200 Cu F18 N8 O43 Rh6 S6'
_chemical_formula_weight         3958.48
_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                94.4150(10)
_cell_angle_beta                 102.6510(10)
_cell_angle_gamma                112.7280(10)
_cell_formula_units_Z            2
_cell_length_a                   17.6712(13)
_cell_length_b                   19.6113(16)
_cell_length_c                   28.815(2)
_cell_measurement_reflns_used    7365
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.28
_cell_volume                     8840.9(12)
_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      213(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58302
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.736
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             4054
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvents (two triflate anions, 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         1.377
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2050
_refine_ls_number_reflns         34417
_refine_ls_number_restraints     687
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1664P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17204
_reflns_number_total             34417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04453d2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7045239--7045244.cif.'
_cod_original_cell_volume        8841.0(12)
_cod_database_code               7045240
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.865
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              58020