Self-assembled half-sandwich polyhedral cages via flexible Schiff-base ligands: an unusual macrocycle-to-cage conversion.
Liu, Jing-Jing; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13675–13679; doi:10.1039/c6dt02393b

data_7040041
_publ_section_title
;
 Self-assembled half-sandwich polyhedral cages via flexible Schiff-base
 ligands: an unusual macrocycle-to-cage conversion.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13675
_journal_page_last               13679
_journal_paper_doi               10.1039/c6dt02393b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C42 H54 Cl5 Ir3 N4 O'
_chemical_formula_weight         1384.74
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-21 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.904(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.562(4)
_cell_length_b                   23.143(6)
_cell_length_c                   14.823(4)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.32
_cell_volume                     4531(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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.0634
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32636
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.339
_diffrn_reflns_theta_min         1.775
_exptl_absorpt_coefficient_mu    9.121
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10154
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+5.5991P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5814
_reflns_number_total             10154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02393b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7040038--7040042.cif.'
_cod_original_cell_volume        4530.8(19)
_cod_database_code               7040041
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-2
_shelx_res_checksum              5920