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_4347075
_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            'C44 H34 F6 Ir N4 P S2'
_chemical_formula_weight         1020.04
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_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
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_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_length_b                   16.325(5)
_cell_length_c                   26.077(9)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.50
_cell_volume                     6019(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_crystal_description       block
_exptl_crystal_F_000             3024
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_exptl_crystal_size_mid          0.100
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.491(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0189
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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^)+(0.0202P)^2^+1.5222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               4347075
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_shelx_estimated_absorpt_t_max   0.719
_shelx_res_checksum              30181
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