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_7128729
_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         'C63 H53 Ir N O5 P2, C F3 O3 S'
_chemical_formula_sum            'C64 H53 F3 Ir N O8 P2 S'
_chemical_formula_weight         1307.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-07
_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                90
_cell_angle_beta                 95.003(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2983(6)
_cell_length_b                   21.2345(11)
_cell_length_c                   23.5769(13)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.06
_cell_measurement_theta_min      2.81
_cell_volume                     6133.6(6)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0650
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39901
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         2.805
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.544
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.897
_exptl_transmission_factor_min   0.471
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         10373
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0917P)^2^+4.4066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8369
_reflns_number_total             10373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03261e2.cif
_cod_data_source_block           66
_cod_depositor_comments
'Adding full bibliography for 7128726--7128732.cif.'
_cod_database_code               7128729
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.897
_shelx_estimated_absorpt_t_min   0.471
_olex2_refinement_description
;
1. Others
 Fixed Sof: O01T(0.5) O021(0.5) O0(0.5) O029(0.5) C02B(0.5) H02A(0.5)
 H02B(0.5) H02C(0.5) C02F(0.5) H02D(0.5) H02E(0.5) H02F(0.5) O7(0.5) C14(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) O16(0.5) O1(0.5) O5(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5)
 Fixed Uiso: H00C(0.056) H00D(0.046) H00E(0.046) H00G(0.052) H00H(0.047)
 H00I(0.054) H00L(0.055) H00P(0.05) H00Q(0.045) H00A(0.062) H00B(0.062)
 H00S(0.049) H00T(0.055) H00U(0.052) H00V(0.056) H00F(0.051) H00J(0.051)
 H00X(0.049) H00Y(0.05) H010(0.057) H011(0.059) H014(0.06) H015(0.055)
 H017(0.067) H019(0.055) H01A(0.056) H01D(0.055) H01E(0.063) H01H(0.069)
 H01I(0.063) H01J(0.067) H01K(0.067) H01L(0.07) H01M(0.059) H01O(0.082)
 H01P(0.069) H01Q(0.07) H01R(0.088) H01V(0.055) H01W(0.077) H01X(0.069)
 H01Y(0.089) H020(0.064) H022(0.077) H023(0.085) H025(0.087) H027(0.079)
 H02A(0.09) H02B(0.09) H02C(0.09) H02D(0.085) H02E(0.085) H02F(0.085)
 H14A(0.115) H14B(0.115) H14C(0.115) H11A(0.114) H11B(0.114) H11C(0.114)
 Fixed X: H00C(0.789297) H00D(0.523786) H00E(0.489076) H00G(0.941546)
 H00H(0.615283) H00I(1.053439) H00L(0.889212) H00P(0.869485) H00Q(0.711876)
 H00A(0.608436) H00B(0.72613) H00S(0.8223) H00T(0.679093) H00U(0.99302)
 H00V(0.756956) H00F(0.648542) H00J(0.520634) H00X(0.350171) H00Y(0.6603)
 H010(0.891852) H011(0.16238) H014(0.04092) H015(0.329282) H017(0.258347)
 H019(0.225109) H01A(0.071102) H01D(0.692818) H01E(0.244381) H01H(0.305961)
 H01I(0.783516) H01J(0.281576) H01K(0.410488) H01L(0.438476) H01M(0.482414)
 H01O(0.252229) H01P(0.861391) H01Q(0.58188) H01R(0.5041) H01V(0.17022)
 H01W(0.982586) H01X(0.997076) H01Y(0.193386) H020(0.127378) H022(0.688392)
 H023(0.362282) H025(0.527237) H027(0.170072) H02A(0.785222) H02B(0.828855)
 H02C(0.869926) H02D(0.417725) H02E(0.336105) H02F(0.335527) H14A(0.359196)
 H14B(0.321349) H14C(0.420896) H11A(0.828091) H11B(0.886832) H11C(0.926706)
 Fixed Y: H00C(0.708077) H00D(0.555404) H00E(0.552865) H00G(0.480842)
 H00H(0.322628) H00I(0.414011) H00L(0.681346) H00P(0.581081) H00Q(0.344133)
 H00A(0.285763) H00B(0.319394) H00S(0.278359) H00T(0.633823) H00U(0.314374)
 H00V(0.540739) H00F(0.461852) H00J(0.445458) H00X(0.481235) H00Y(0.534427)
 H010(0.380374) H011(0.472867) H014(0.544704) H015(0.483144) H017(0.198779)
 H019(0.550224) H01A(0.583098) H01D(0.638207) H01E(0.464317) H01H(0.624558)
 H01I(0.690543) H01J(0.301479) H01K(0.722174) H01L(0.215376) H01M(0.30273)
 H01O(0.673934) H01P(0.530325) H01Q(0.728) H01R(0.777079) H01V(0.363875)
 H01W(0.448192) H01X(0.371032) H01Y(0.283889) H020(0.275594) H022(0.760744)
 H023(0.751511) H025(0.777452) H027(0.365308) H02A(0.436672) H02B(0.369842)
 H02C(0.433222) H02D(0.321603) H02E(0.378057) H02F(0.31524) H14A(0.301078)
 H14B(0.269257) H14C(0.239859) H11A(0.402864) H11B(0.343579) H11C(0.413449)
 Fixed Z: H00C(0.953837) H00D(0.716611) H00E(0.887922) H00G(0.928113)
 H00H(0.824251) H00I(0.98544) H00L(0.87666) H00P(0.837258) H00Q(0.909978)
 H00A(0.701984) H00B(0.709669) H00S(0.969473) H00T(0.993344) H00U(1.00797)
 H00V(0.756336) H00F(0.652282) H00J(0.640231) H00X(0.932239) H00Y(0.953086)
 H010(0.823224) H011(0.783267) H014(0.818208) H015(0.725442) H017(0.949549)
 H019(0.968204) H01A(0.910062) H01D(0.78244) H01E(0.634768) H01H(0.848684)
 H01I(0.715294) H01J(0.768606) H01K(0.725698) H01L(0.92754) H01M(0.875669)
 H01O(0.930553) H01P(0.678196) H01Q(0.860977) H01R(0.659298) H01V(0.873912)
 H01W(0.673328) H01X(0.744062) H01Y(0.678121) H020(0.924002) H022(0.652675)
 H023(0.975646) H025(0.94122) H027(0.611672) H02A(0.503745) H02B(0.527418)
 H02C(0.559176) H02D(0.506998) H02E(0.518224) H02F(0.555699) H14A(0.555944)
 H14B(0.612525) H14C(0.581976) H11A(0.534433) H11B(0.565821) H11C(0.582398)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              29591
_shelx_hkl_checksum              7033
_shelx_fab_checksum              73788
_olex2_submission_special_instructions 'No special instructions were received'