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_7128727
_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         'C65 H57 Ir N O5 P2, C F3 O3 S'
_chemical_formula_sum            'C66 H57 F3 Ir N O8 P2 S'
_chemical_formula_weight         1335.32
_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             2021-06-08
_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                99.712(2)
_cell_angle_beta                 91.494(2)
_cell_angle_gamma                95.634(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7694(5)
_cell_length_b                   14.4795(6)
_cell_length_c                   17.2788(7)
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.51
_cell_measurement_theta_min      3.70
_cell_volume                     2885.6(2)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30934
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        60.000
_diffrn_reflns_theta_max         60.000
_diffrn_reflns_theta_min         2.597
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.905
_exptl_absorpt_correction_T_max  0.1580
_exptl_absorpt_correction_T_min  0.0456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1294 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.2886.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.787
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0903P)^2^+1.8169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8337
_reflns_number_total             8522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03261e2.cif
_cod_data_source_block           123
_cod_depositor_comments
'Adding full bibliography for 7128726--7128732.cif.'
_cod_database_code               7128727
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.649
_shelx_estimated_absorpt_t_min   0.309
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.033) H7(0.037) H1(0.033) H10A(0.036) H10B(0.036) H00S(0.038)
 H00T(0.038) H00V(0.045) H00W(0.041) H00X(0.038) H00Y(0.037) H16A(0.039)
 H16B(0.039) H17A(0.038) H17B(0.038) H011(0.043) H013(0.044) H016(0.039)
 H018(0.039) H019(0.051) H01A(0.041) H01B(0.043) H01D(0.044) H01E(0.045)
 H01F(0.044) H9A(0.036) H9B(0.036) H01I(0.04) H01J(0.043) H01K(0.045)
 H01L(0.042) H01M(0.051) H01N(0.045) H01O(0.052) H01P(0.042) H01Q(0.046)
 H01R(0.049) H01T(0.042) H01V(0.044) H01W(0.056) H01X(0.051) H01Y(0.045)
 H01Z(0.046) H020(0.049) H021(0.064) H022(0.047) H024(0.049) H025(0.048)
 H026(0.046) H027(0.068) H028(0.07) H13A(0.086) H13B(0.086) H13C(0.086)
 H15A(0.099) H15B(0.099) H15C(0.099)
 Fixed X: H3(0.827035) H7(0.788315) H1(0.841001) H10A(0.84592) H10B(0.712495)
 H00S(1.200906) H00T(1.062364) H00V(1.127903) H00W(1.008501) H00X(0.930106)
 H00Y(1.058142) H16A(0.978519) H16B(0.961487) H17A(0.819385) H17B(0.886789)
 H011(0.919498) H013(1.022688) H016(0.564211) H018(0.622943) H019(1.269338)
 H01A(0.399066) H01B(1.098664) H01D(1.111062) H01E(1.326926) H01F(0.551433)
 H9A(0.732658) H9B(0.86202) H01I(0.656374) H01J(1.219584) H01K(1.297034)
 H01L(1.114075) H01M(0.37861) H01N(1.103256) H01O(0.499439) H01P(1.235333)
 H01Q(1.252261) H01R(1.259771) H01T(0.447005) H01V(0.518544) H01W(0.514134)
 H01X(0.938844) H01Y(0.577511) H01Z(0.297843) H020(0.357419) H021(0.575393)
 H022(0.704351) H024(0.440166) H025(1.084871) H026(0.520405) H027(0.808828)
 H028(0.627055) H13A(0.430433) H13B(0.428535) H13C(0.407605) H15A(0.754429)
 H15B(0.876435) H15C(0.790466)
 Fixed Y: H3(0.094651) H7(0.484599) H1(0.206595) H10A(0.438451) H10B(0.448893)
 H00S(0.238429) H00T(0.196573) H00V(0.296393) H00W(0.341232) H00X(0.548876)
 H00Y(0.474733) H16A(0.09435) H16B(-0.018048) H17A(-0.040828) H17B(-0.091812)
 H011(-0.073914) H013(0.700271) H016(0.203346) H018(0.487379) H019(0.045545)
 H01A(0.26605) H01B(0.447539) H01D(0.268701) H01E(0.594008) H01F(0.104474)
 H9A(0.175703) H9B(0.220575) H01I(0.207851) H01J(0.722246) H01K(0.159927)
 H01L(0.171513) H01M(0.40956) H01N(0.033431) H01O(-0.075866) H01P(0.442485)
 H01Q(0.173451) H01R(-0.004747) H01T(0.398564) H01V(0.588875) H01W(-0.049723)
 H01X(0.112019) H01Y(0.209661) H01Z(0.367742) H020(0.529852) H021(-0.049167)
 H022(-0.041594) H024(0.31298) H025(-0.062454) H026(0.050598) H027(0.102475)
 H028(0.021835) H13A(0.307047) H13B(0.417711) H13C(0.345802) H15A(0.182516)
 H15B(0.224857) H15C(0.293737)
 Fixed Z: H3(0.66358) H7(0.735963) H1(0.897906) H10A(0.555105) H10B(0.568679)
 H00S(0.771628) H00T(0.681512) H00V(0.480976) H00W(0.95105) H00X(0.832455)
 H00Y(0.676109) H16A(0.898117) H16B(0.877277) H17A(0.701948) H17B(0.761245)
 H011(0.584951) H013(0.873706) H016(0.643079) H018(0.803016) H019(0.714727)
 H01A(0.702736) H01B(0.542565) H01D(1.035944) H01E(0.876801) H01F(0.8486)
 H9A(0.534864) H9B(0.527498) H01I(0.940742) H01J(0.898046) H01K(0.856041)
 H01L(0.551314) H01M(1.01863) H01N(0.786416) H01O(0.641494) H01P(0.832547)
 H01Q(0.988177) H01R(0.578233) H01T(0.892859) H01V(0.746877) H01W(0.778482)
 H01X(1.032481) H01Y(1.062911) H01Z(0.643611) H020(0.664793) H021(0.974006)
 H022(0.874447) H024(1.103951) H025(0.514363) H026(0.573817) H027(1.132815)
 H028(1.102441) H13A(0.401996) H13B(0.431632) H13C(0.491971) H15A(0.263357)
 H15B(0.30404) H15C(0.277306)
;
_shelx_res_checksum              2785
_shelx_hkl_checksum              40932
_shelx_fab_checksum              20300
_olex2_submission_special_instructions 'No special instructions were received'