Cyclometalated iridium complexes based on monodentate aminophosphanes
Palmese, Marco; Pérez-Torrente, Jesús J.; Passarelli, Vincenzo; Dalton Transactions  (2022) –; doi:10.1039/D2DT02081E

data_7710796
_publ_section_title
;
 Cyclometalated iridium complexes based on monodentate aminophosphanes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02081E
_journal_year                    2022
_chemical_formula_moiety         'C30 H38 Cl Ir N P Si'
_chemical_formula_sum            'C30 H38 Cl Ir N P Si'
_chemical_formula_weight         699.371
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2022-07-12
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.05.31 svn.r152b0213 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                86.096(1)
_cell_angle_beta                 74.770(1)
_cell_angle_gamma                76.941(1)
_cell_formula_units_Z            2
_cell_length_a                   9.416(1)
_cell_length_b                   10.5553(11)
_cell_length_c                   14.9182(16)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.363
_cell_measurement_theta_min      2.286
_cell_volume                     1393.6(3)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w and \f rotations with narrow frames'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9917
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18124
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9917
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    5.007
_exptl_absorpt_correction_T_max  0.3302
_exptl_absorpt_correction_T_min  0.2449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       prism
_exptl_crystal_F_000             695.123
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.0916
_refine_diff_density_min         -0.4431
_refine_diff_density_rms         0.0664
_refine_ls_d_res_high            0.7479
_refine_ls_d_res_low             14.3936
_refine_ls_goodness_of_fit_ref   1.0640
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.0622
_refine_ls_R_factor_all          0.0122
_refine_ls_R_factor_gt           0.0115
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0098P)^2^+0.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0261
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6719
_reflns_number_total             6925
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt02081e3.cif
_cod_data_source_block           cmpd_2_VPX149
_cod_database_code               7710796
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C28, H28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, H22a, H22b, H22c
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_submission_special_instructions 'No special instructions were received'