Fluoride Complexes of Cyclometalated Iridium(III)
Maity, Ayan; Stanek, Robert J.; Anderson, Bryce L.; Zeller, Matthias; Hunter, Allen D.; Moore, Curtis E.; Rheingold, Arnold L.; Gray, Thomas G.; Organometallics 34 (2015) 109–; doi:10.1021/om5009555

data_4085123
_publ_section_title
;
 Fluoride Complexes of Cyclometalated Iridium(III)
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              109
_journal_paper_doi               10.1021/om5009555
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C37 H29 Ir N4 S3'
_chemical_formula_weight         818.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 98.460(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.573(2)
_cell_length_b                   11.8257(15)
_cell_length_c                   16.296(2)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2218
_cell_measurement_theta_min      2.3758
_cell_volume                     3159.1(7)
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_collection       'Apex2 v2013.4-1 (Bruker, 2013)'
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_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS APEXII CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44458
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.123
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    4.459
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2013.4-1 (Bruker, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.804
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0545P)^2^+17.6861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5499
_reflns_number_total             6005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5009555_si_003.cif
_cod_data_source_block           Apex14mz017_0m
_cod_depositor_comments
'Adding full bibliography for 4085120--4085124.cif.'
_cod_original_cell_volume        3159.2(7)
_cod_database_code               4085123
_shelx_estimated_absorpt_t_min   0.214
_shelx_estimated_absorpt_t_max   0.842
_shelxl_version_number           2013-4
_shelx_res_checksum              47934
_shelx_hkl_checksum              96503