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_4346671
_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         'C32 H18 Br2 F4 Ir N4, F6 P, 0.2(C4 H10 O)'
_chemical_formula_sum            'C32.8 H20 Br2 F10 Ir N4 O0.2 P'
_chemical_formula_weight         1046.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   21.6255(5)
_cell_length_b                   25.9383(6)
_cell_length_c                   39.2268(8)
_cell_measurement_reflns_used    27000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.54
_cell_volume                     22003.4(8)
_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 0.953
_diffrn_measured_fraction_theta_max 0.884
_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  0.0946
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            73194
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.976
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    4.954
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             9968
_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         1.703
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using 5651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         27030
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                15912
_reflns_number_total             27030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01910_si_002.cif
_cod_data_source_block           delta-[IrdFppy2(2)][PF6]
_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 

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C164 H100 Br10 F50 Ir5 N20 O P5'
_cod_original_formula_weight         5231.58
_cod_original_formula_moiety         '5(C32 H18 Br2 F4 Ir N4),5(F6 P),C4 H10 O'
_cod_original_formula_units_Z            4
_cod_database_code               4346671
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.826
_shelxl_version_number           2014-3
_shelx_res_checksum              18045
_shelx_hkl_checksum              88868