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_4085122
_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            'C31 H24 Cl Ir N4 S2'
_chemical_formula_weight         744.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 94.013(7)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
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;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS APEXII CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       0
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_diffrn_source                   'fine focus sealed tube'
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_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1007
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+47.0892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4113
_reflns_number_total             5418
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           14mz026_0m
_cod_depositor_comments
'Adding full bibliography for 4085120--4085124.cif.'
_cod_original_cell_volume        2686(2)
_cod_database_code               4085122
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.743
_shelxl_version_number           2013-4
_shelx_res_checksum              50571
_shelx_hkl_checksum              48324