Selective synthesis of iridium(iii)-derived molecular Borromean rings, [2]catenane and ring-in-ring macrocycles via coordination-driven self-assembly.
Singh, Nem; Kim, Dongwook; Kim, Dong Hwan; Kim, Eun-Hee; Kim, Hyunuk; Lah, Myoung Soo; Chi, Ki-Whan; Dalton transactions (Cambridge, England : 2003) 46 (2017) 571–577; doi:10.1039/c6dt04512j

data_7041363
_publ_section_title
;
 Selective synthesis of iridium(iii)-derived molecular Borromean rings,
 [2]catenane and ring-in-ring macrocycles via coordination-driven
 self-assembly.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              571
_journal_page_last               577
_journal_paper_doi               10.1039/c6dt04512j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C116 H96 F12 Ir4 N4 O20 S6'
_chemical_formula_weight         3055.12
_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
;
2016-10-11 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                62.53(3)
_cell_angle_beta                 86.58(3)
_cell_angle_gamma                74.26(3)
_cell_formula_units_Z            12
_cell_length_a                   29.999(6)
_cell_length_b                   41.049(8)
_cell_length_c                   41.779(8)
_cell_measurement_reflns_used    223723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.500
_cell_measurement_theta_min      1.294
_cell_volume                     43806(2)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            223723
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        23.500
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_min         1.294
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    3.628
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             17904
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         13.934
_refine_diff_density_min         -6.576
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7927
_refine_ls_number_reflns         120097
_refine_ls_number_restraints     10521
_refine_ls_restrained_S_all      1.795
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.1262
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3832
_refine_ls_wR_factor_ref         0.4164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                92910
_reflns_number_total             120097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04512j2.cif
_cod_data_source_block           P-1_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041362--7041364.cif.

2018-01-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C348 H288 F36 Ir12 N12 O60 S18'
_cod_original_formula_weight         9165.37
_cod_original_formula_units_Z            4
_cod_original_cell_volume        43806(20)
_cod_database_code               7041363
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67029
_shelx_fab_checksum              88896