Iridium(iii) complexes with the dithieno[3,2-b:2',3'-d]phosphole oxide group and their high optical power limiting performances.
Liu, Zhao; Xu, Yanmin; Yue, Ling; Li, Ming; Yang, Xiaolong; Sun, Yuanhui; Yan, Lihe; Zhou, Guijiang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4967–4976; doi:10.1039/d0dt00102c

data_7703830
_publ_section_title
;
 Iridium(iii) complexes with the dithieno[3,2-b:2',3'-d]phosphole oxide
 group and their high optical power limiting performances.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4967
_journal_page_last               4976
_journal_paper_doi               10.1039/d0dt00102c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C47 H33 Ir N3 O3 P S2, C H Cl3'
_chemical_formula_sum            'C48 H34 Cl3 Ir N3 O3 P S2'
_chemical_formula_weight         1094.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-08
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-08 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                68.059(10)
_cell_angle_beta                 74.282(10)
_cell_angle_gamma                84.609(10)
_cell_formula_units_Z            2
_cell_length_a                   11.473(9)
_cell_length_b                   12.935(10)
_cell_length_c                   16.291(13)
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.266
_cell_measurement_theta_min      2.290
_cell_volume                     2159(3)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX II-CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22753
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_min         1.697
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.235
_refine_diff_density_min         -3.806
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6749
_reflns_number_total             9011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00102c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7703830.cif.'
_cod_database_code               7703830
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.724
_shelx_estimated_absorpt_t_min   0.608
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C48(H48)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C45(H45)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C)
;
_olex2_submission_special_instructions 'No special instructions were received'