Molecular Tectonics: Design of Enantiopure Luminescent Heterometallic Ir(III)-Cd(II) Coordination Network.
Xu, Chaojie; Guenet, Aurélie; Kyritsakas, Nathalie; Planeix, Jean-Marc; Hosseini, Mir Wais; Inorganic chemistry 54 (2015) 10429–10439; doi:10.1021/acs.inorgchem.5b01910

data_4346673
_publ_section_title
;
 Molecular Tectonics: Design of Enantiopure Luminescent Heterometallic
 Ir(III)-Cd(II) Coordination Network.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10429
_journal_page_last               10439
_journal_paper_doi               10.1021/acs.inorgchem.5b01910
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C46 H26 Cd F4 I3 Ir N6, C H4 O'
_chemical_formula_sum            'C47 H30 Cd F4 I3 Ir N6 O'
_chemical_formula_weight         1456.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.7720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8505(4)
_cell_length_b                   33.5574(11)
_cell_length_c                   11.3102(3)
_cell_measurement_reflns_used    188000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.54
_cell_volume                     5584.6(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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.891
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            188612
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.831
_diffrn_reflns_theta_min         1.817
_exptl_absorpt_coefficient_mu    4.468
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         2.242
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 6095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         17002
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.7428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                13920
_reflns_number_total             17002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01910_si_002.cif
_cod_data_source_block           lambda-[IrdFppy2(1)].CdI3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4346673
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.842
_shelxl_version_number           2014-3
_shelx_res_checksum              133
_shelx_hkl_checksum              47818