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_7128730
_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         'C59 H48 Br Ir N O5 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C61 H50 Br Cl2 F3 Ir N O8 P2 S'
_chemical_formula_weight         1419.03
_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
_audit_creation_date             2020-11-13
_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                92.9280(10)
_cell_angle_beta                 96.0420(10)
_cell_angle_gamma                109.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2728(2)
_cell_length_b                   12.9648(2)
_cell_length_c                   19.7289(3)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    529(2)
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      4.09
_cell_volume                     2936.90(8)
_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      529.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31292
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         2.261
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.425
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8050.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+4.9614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7941
_reflns_number_total             8612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03261e2.cif
_cod_data_source_block           ljh200812_5_0m
_cod_depositor_comments
'Adding full bibliography for 7128726--7128732.cif.'
_cod_database_code               7128730
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.348
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7(0.042) H3(0.041) H1(0.042) H1A(0.071) H00L(0.062) H00M(0.056)
 H00S(0.056) H00T(0.061) H00U(0.063) H00W(0.083) H17(0.059) H00Y(0.069)
 H010(0.069) H015(0.062) H016(0.075) H9A(0.067) H9B(0.067) H018(0.081)
 H01A(0.061) H01B(0.066) H01C(0.074) H01D(0.067) H01E(0.093) H01G(0.078)
 H01I(0.062) H01J(0.081) H01K(0.072) H01L(0.074) H01M(0.092) H01N(0.082)
 H01O(0.069) H01Q(0.087) H01S(0.067) H11A(0.075) H11B(0.075) H01X(0.088)
 H19(0.088) H01Z(0.092) H020(0.078) H20(0.1) H022(0.101) H21(0.104) H13A(0.215)
 H13B(0.215) H13C(0.215) H15A(0.174) H15B(0.174) H15C(0.174) H02A(0.224)
 H02B(0.224)
 Fixed X: H7(0.233995) H3(0.418468) H1(0.511717) H1A(0.826494) H00L(0.612632)
 H00M(0.161685) H00S(0.623326) H00T(0.167549) H00U(0.206794) H00W(0.079089)
 H17(0.706034) H00Y(0.023399) H010(0.341978) H015(0.725607) H016(-0.101055)
 H9A(0.298903) H9B(0.189109) H018(0.225487) H01A(0.033695) H01B(0.385148) H01C(-
 0.107935) H01D(-0.013543) H01E(-0.090677) H01G(0.340311) H01I(0.768817)
 H01J(0.393185) H01K(0.953424) H01L(0.743505) H01M(0.501432) H01N(0.582062)
 H01O(0.798246) H01Q(-0.137125) H01S(0.492641) H11A(0.067639) H11B(0.167306)
 H01X(0.403497) H19(0.813692) H01Z(0.623729) H020(0.940325) H20(0.684777)
 H022(0.572798) H21(0.496122) H13A(0.244975) H13B(0.234695) H13C(0.348875)
 H15A(-0.142516) H15B(-0.179693) H15C(-0.189804) H02A(1.230097) H02B(1.215224)
 Fixed Y: H7(0.231637) H3(0.61801) H1(0.641518) H1A(0.923581) H00L(0.544548)
 H00M(0.262655) H00S(0.512409) H00T(0.700713) H00U(0.633113) H00W(0.634856)
 H17(0.749014) H00Y(0.147343) H010(0.569867) H015(0.313882) H016(0.387636)
 H9A(0.419596) H9B(0.44618) H018(0.859822) H01A(0.504197) H01B(0.196026)
 H01C(0.21059) H01D(0.344128) H01E(0.490433) H01G(0.871446) H01I(0.511352)
 H01J(0.725996) H01K(0.702564) H01L(0.151247) H01M(0.199614) H01N(0.008779)
 H01O(0.633575) H01Q(0.346738) H01S(0.218188) H11A(0.199319) H11B(0.15286)
 H01X(0.032229) H19(1.077606) H01Z(0.522546) H020(0.638793) H20(1.11915)
 H022(0.350524) H21(1.004703) H13A(0.237504) H13B(0.137498) H13C(0.239793)
 H15A(0.145638) H15B(0.185112) H15C(0.062006) H02A(1.160632) H02B(1.03641)
 Fixed Z: H7(0.771812) H3(0.649538) H1(0.853002) H1A(0.788012) H00L(0.670561)
 H00M(0.863331) H00S(0.906274) H00T(0.819702) H00U(0.719129) H00W(0.624638)
 H17(0.815959) H00Y(0.921205) H010(0.952439) H015(0.805775) H016(0.962795)
 H9A(0.554486) H9B(0.574462) H018(0.894446) H01A(0.903552) H01B(0.817791)
 H01C(0.970855) H01D(0.760228) H01E(0.596572) H01G(0.995925) H01I(0.734472)
 H01J(1.025731) H01K(0.901519) H01L(0.8365) H01M(0.55635) H01N(0.853782)
 H01O(0.961619) H01Q(0.662505) H01S(0.673106) H11A(0.640445) H11B(0.625214)
 H01X(0.846435) H19(0.702211) H01Z(0.554343) H020(0.789015) H20(0.625166)
 H022(0.498949) H21(0.599344) H13A(0.358661) H13B(0.402023) H13C(0.412927)
 H15A(0.434852) H15B(0.502403) H15C(0.488305) H02A(0.974018) H02B(0.962853)
;
_shelx_res_checksum              92716
_shelx_hkl_checksum              77325
_olex2_submission_special_instructions 'No special instructions were received'