Steric and Electronic Influence of Aryl Isocyanides on the Properties of Iridium(III) Cyclometalates.
Maity, Ayan; Le, Linh Q.; Zhu, Zhuan; Bao, Jiming; Teets, Thomas S.; Inorganic chemistry 55 (2016) 2299–2308; doi:10.1021/acs.inorgchem.5b02691

data_4347074
_publ_section_title
;
 Steric and Electronic Influence of Aryl Isocyanides on the Properties of
 Iridium(III) Cyclometalates.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2299
_journal_page_last               2308
_journal_paper_doi               10.1021/acs.inorgchem.5b02691
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C51 H33 Cl9 F6 Ir N4 P S2'
_chemical_formula_weight         1422.15
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 92.3505(17)
_cell_angle_gamma                90
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_cell_length_c                   27.606(4)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.17
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0233
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
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_diffrn_reflns_theta_max         29.402
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_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
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_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14320
_refine_ls_number_restraints     501
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_refine_ls_R_factor_all          0.0639
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+26.4639P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             14320
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3c
_cod_original_cell_volume        5654.7(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347074
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.590
_shelx_res_checksum              62144
_shelx_hkl_checksum              86871