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_7045242
_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            'C135 H222 Cl2 F18 N6 O52 Rh6 S6'
_chemical_formula_weight         3983.89
_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-2013
_audit_update_record
;
2018-01-04 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                76.796(4)
_cell_angle_beta                 70.094(4)
_cell_angle_gamma                74.016(4)
_cell_formula_units_Z            2
_cell_length_a                   18.4386(14)
_cell_length_b                   19.8780(16)
_cell_length_c                   26.209(2)
_cell_measurement_reflns_used    9258
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.51
_cell_measurement_theta_min      2.98
_cell_volume                     8586.1(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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.980
_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  0.0686
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            103779
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         2.338
_exptl_absorpt_coefficient_mu    6.387
_exptl_absorpt_correction_T_max  0.006
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvents (two triflate anions, fifteen methanol 
 and three water molecules) which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;
_refine_diff_density_max         3.253
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1626
_refine_ls_number_reflns         30320
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1796
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+65.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4159
_refine_ls_wR_factor_ref         0.4294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21994
_reflns_number_total             30320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04453d2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7045239--7045244.cif.'
_cod_original_cell_volume        8586.0(12)
_cod_database_code               7045242
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.393
_shelxl_version_number           2013-4
_shelx_res_checksum              84536