Carbolong chemistry: nucleophilic aromatic substitution of a triflate functionalized iridapentalene.
Li, Jinhua; Lu, Zhengyu; Hua, Yuhui; Chen, Dafa; Xia, Haiping; Chemical communications (Cambridge, England) 57 (2021) 8464–8467; doi:10.1039/d1cc03261e

data_7128728
_publ_section_title
;
 Carbolong chemistry: nucleophilic aromatic substitution of a triflate
 functionalized iridapentalene.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8464
_journal_page_last               8467
_journal_paper_doi               10.1039/d1cc03261e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C58 H50 Ir O5 P2 S, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C60 H52 Cl2 F3 Ir O8 P2 S2'
_chemical_formula_weight         1347.17
_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     dual
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                66.142(3)
_cell_angle_beta                 82.914(3)
_cell_angle_gamma                83.728(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8748(9)
_cell_length_b                   15.7834(11)
_cell_length_c                   16.8217(11)
_cell_measurement_reflns_used    8931
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      66.559
_cell_measurement_theta_min      3.756
_cell_volume                     2855.2(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      106.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            107793
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.752
_diffrn_reflns_theta_max         66.752
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    7.140
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1350 before and 0.0922 after correction.
The Ratio of minimum to maximum transmission is 0.7149.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+5.5787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9714
_reflns_number_total             10075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03261e2.cif
_cod_data_source_block           ljh20060308_0m
_cod_depositor_comments
'Adding full bibliography for 7128726--7128732.cif.'
_cod_database_code               7128728
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.599
_shelx_estimated_absorpt_t_min   0.481
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00G(0.029) H11A(0.027) H11B(0.027) H00K(0.041) H9A(0.023)
 H9B(0.023) H00P(0.033) H00Q(0.036) H00R(0.033) H7(0.019) H00U(0.022)
 H00V(0.023) H00X(0.033) H010(0.039) H012(0.031) H013(0.028) H3(0.018)
 H13A(0.079) H13B(0.079) H13C(0.079) H016(0.037) H21(0.03) H01A(0.066)
 H01C(0.066) H019(0.04) H01B(0.034) H01E(0.026) H01F(0.029) H01G(0.036)
 H01H(0.038) H01I(0.026) H01J(0.028) H15A(0.104) H15B(0.104) H15C(0.104)
 H22A(0.065) H22B(0.065) H22C(0.065) H17(0.032) H01O(0.03) H01P(0.022)
 H01Q(0.034) H18(0.038) H01S(0.04) H01T(0.03) H01V(0.042) H01W(0.031)
 H01X(0.047) H01Y(0.045) H1(0.018) H020(0.03) H20(0.035)
 Fixed X: H00G(0.465816) H11A(0.371253) H11B(0.235275) H00K(-0.156225)
 H9A(0.325976) H9B(0.44346) H00P(0.14902) H00Q(0.828088) H00R(-0.028722)
 H7(0.293726) H00U(0.635277) H00V(0.417324) H00X(0.650914) H010(-0.028347)
 H012(0.694253) H013(0.233669) H3(0.424955) H13A(-0.003535) H13B(-0.02977)
 H13C(-0.039846) H016(0.875509) H21(0.606024) H01A(1.125003) H01C(1.034036)
 H019(-0.122055) H01B(0.166952) H01E(0.543078) H01F(0.744988) H01G(0.791046)
 H01H(-0.011998) H01I(0.698244) H01J(0.759724) H15A(0.387302) H15B(0.477684)
 H15C(0.36335) H22A(0.306474) H22B(0.437927) H22C(0.359752) H17(0.295199)
 H01O(0.119898) H01P(0.575975) H01Q(0.664514) H18(0.256597) H01S(0.097506)
 H01T(0.632031) H01V(0.156696) H01W(-0.043412) H01X(0.124945) H01Y(-0.149245)
 H1(0.409311) H020(0.112364) H20(0.563428)
 Fixed Y: H00G(0.782433) H11A(0.90607) H11B(0.900553) H00K(0.769636)
 H9A(0.736034) H9B(0.775331) H00P(0.253148) H00Q(0.293182) H00R(0.641921)
 H7(0.762071) H00U(0.604049) H00V(0.720232) H00X(0.759347) H010(0.281038)
 H012(0.868698) H013(0.373032) H3(0.551757) H13A(0.934737) H13B(1.014203)
 H13C(0.907533) H016(0.405153) H21(0.267613) H01A(0.921414) H01C(0.980799)
 H019(0.427134) H01B(0.637619) H01E(0.448501) H01F(0.622801) H01G(0.681184)
 H01H(0.826611) H01I(0.711848) H01J(0.541579) H15A(0.977358) H15B(0.991975)
 H15C(1.057956) H22A(0.088946) H22B(0.054959) H22C(0.007016) H17(0.245762)
 H01O(0.69983) H01P(0.80971) H01Q(0.317018) H18(0.132953) H01S(0.327661)
 H01T(0.917498) H01V(0.582267) H01W(0.545673) H01X(0.426873) H01Y(0.861681)
 H1(0.404567) H020(0.380454) H20(0.157874)
 Fixed Z: H00G(0.933043) H11A(0.542681) H11B(0.562695) H00K(0.612258)
 H9A(0.437797) H9B(0.442962) H00P(0.97416) H00Q(0.868822) H00R(0.632943)
 H7(0.735633) H00U(0.577966) H00V(0.838522) H00X(0.974008) H010(1.039577)
 H012(0.415629) H013(0.8549) H3(0.534207) H13A(0.361438) H13B(0.39858)
 H13C(0.463134) H016(0.73096) H21(0.787622) H01A(0.056897) H01C(0.095348)
 H019(0.984072) H01B(0.555784) H01E(0.892847) H01F(0.816119) H01G(0.91362)
 H01H(0.788786) H01I(0.441294) H01J(0.674219) H15A(0.178946) H15B(0.234671)
 H15C(0.21477) H22A(1.027959) H22B(1.037863) H22C(0.999113) H17(0.724928)
 H01O(0.808273) H01P(0.667108) H01Q(0.951314) H18(0.864369) H01S(0.631646)
 H01T(0.528254) H01V(0.447158) H01W(0.860664) H01X(0.485643) H01Y(0.689921)
 H1(0.798626) H020(0.741434) H20(0.929046)
;
_shelx_res_checksum              79582
_shelx_hkl_checksum              50839
_olex2_submission_special_instructions 'No special instructions were received'