Stepwise formation of organometallic macrocycles and triangular prisms containing 2,2'-bisbenzimidazole ligands.
Wu, Tong; Lin, Yue-Jian; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 42 (2013) 82–88; doi:10.1039/c2dt31387a

data_7020639
_publ_section_title
;
 Stepwise formation of organometallic macrocycles and triangular prisms
 containing 2,2'-bisbenzimidazole ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              82
_journal_page_last               88
_journal_paper_doi               10.1039/c2dt31387a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C202 H219 F18 Ir6 N24 O27 S6'
_chemical_formula_weight         5102.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.164(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1957(19)
_cell_length_b                   33.541(3)
_cell_length_c                   29.504(3)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.17
_cell_volume                     20619(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            134029
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        6.17
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  0.7399
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             10140
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         4.592
_refine_diff_density_min         -2.231
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2061
_refine_ls_number_reflns         40344
_refine_ls_number_restraints     401
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                19523
_reflns_number_total             40344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31387a.txt
_cod_data_source_block           mo_4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        20618(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7020639