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_7045244
_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            'C161 H222 Cl4 Cu4 F12 N4 O52 Rh4 S4'
_chemical_formula_weight         4209.25
_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
;
2018-01-04 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                76.1101(7)
_cell_angle_beta                 73.5033(7)
_cell_angle_gamma                70.7871(8)
_cell_formula_units_Z            2
_cell_length_a                   18.8853(4)
_cell_length_b                   23.8735(5)
_cell_length_c                   24.2980(5)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.21
_cell_measurement_theta_min      2.53
_cell_volume                     9788.1(4)
_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 0.977
_diffrn_measured_fraction_theta_max 0.973
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            130906
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.308
_diffrn_reflns_theta_min         2.530
_exptl_absorpt_coefficient_mu    4.761
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvents (three triflate anions, eight methanol 
 and four water molecules) which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2291
_refine_ls_number_reflns         36343
_refine_ls_number_restraints     627
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.003
_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^+18.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30598
_reflns_number_total             36343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04453d2.cif
_cod_data_source_block           G2_1a
_cod_depositor_comments
'Adding full bibliography for 7045239--7045244.cif.'
_cod_database_code               7045244
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.329
_shelx_estimated_absorpt_t_max   0.498
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              37070