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_7128732
_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
'2(C60 H49 Ir N O6 P2), 2(C F3 O3 S), C H2 Cl2'
_chemical_formula_sum            'C123 H100 Cl2 F6 Ir2 N2 O18 P4 S2'
_chemical_formula_weight         2651.34
_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             2021-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-19 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                87.6250(10)
_cell_angle_beta                 77.2860(10)
_cell_angle_gamma                81.9300(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7506(2)
_cell_length_b                   22.5712(5)
_cell_length_c                   23.8255(5)
_cell_measurement_reflns_used    9689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.64
_cell_measurement_theta_min      2.76
_cell_volume                     5583.4(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    'XT (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0682
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            203539
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         1.977
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.543
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1628 before and 0.0963 after correction.
The Ratio of minimum to maximum transmission is 0.6453.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.000
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         16569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+57.9766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15795
_reflns_number_total             16569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03261e2.cif
_cod_data_source_block           ljh-200604-16
_cod_depositor_comments
'Adding full bibliography for 7128726--7128732.cif.'
_cod_database_code               7128732
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.623
_shelx_estimated_absorpt_t_min   0.303
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1C(0.022) H2AA(0.024) H4AA(0.023) H7C(0.023) H7(0.024)
 H3C(0.022) H01A(0.028) H9A(0.027) H9B(0.027) H01J(0.034) H01K(0.03)
 H01N(0.024) H01O(0.029) H01Q(0.026) H9CA(0.03) H9CB(0.03) H01T(0.028)
 H01V(0.027) H01Y(0.029) H020(0.037) H023(0.033) H024(0.03) H026(0.029)
 H027(0.035) H028(0.025) H02A(0.037) H02B(0.029) H02D(0.031) H22(0.033)
 H02G(0.035) H02H(0.034) H02I(0.033) H02J(0.029) H02L(0.027) H17C(0.036)
 H02O(0.039) H02P(0.033) H02S(0.035) H02T(0.031) H02U(0.038) H02V(0.036)
 H22C(0.035) H030(0.033) H031(0.039) H11A(0.037) H11B(0.037) H17(0.042)
 H035(0.048) H11C(0.029) H11D(0.029) H037(0.039) H038(0.038) H15D(0.053)
 H15E(0.053) H15F(0.053) H23(0.042) H03C(0.039) H03D(0.048) H03E(0.046)
 H03F(0.035) H03G(0.028) H03H(0.035) H03I(0.034) H03J(0.034) H13A(0.062)
 H13B(0.062) H13C(0.062) H03M(0.032) H03N(0.033) H03O(0.043) H23C(0.041)
 H24C(0.038) H19C(0.037) H24(0.043) H1AA(0.054) H03V(0.032) H13D(0.055)
 H13E(0.055) H13F(0.055) H03X(0.04) H03Y(0.044) H03Z(0.036) H041(0.053)
 H042(0.043) H043(0.043) H19(0.045) H18C(0.043) H046(0.06) H047(0.059)
 H049(0.041) H04A(0.037) H18(0.049) H04C(0.057) H04D(0.046) H04E(0.059)
 H15A(0.117) H15B(0.117) H15C(0.117) H0AA(0.079) H0AB(0.079)
 Fixed X: H1C(0.801004) H2AA(0.746427) H4AA(0.473576) H7C(0.821023)
 H7(0.711916) H3C(1.065916) H01A(0.501282) H9A(0.307775) H9B(0.370241)
 H01J(0.822037) H01K(0.47353) H01N(0.564011) H01O(0.582854) H01Q(1.108733)
 H9CA(1.163348) H9CB(1.227206) H01T(0.783784) H01V(0.720601) H01Y(0.734435)
 H020(1.03488) H023(1.070559) H024(0.920639) H026(0.771034) H027(0.257465)
 H028(0.89619) H02A(0.279798) H02B(1.143834) H02D(0.705468) H22(0.438012)
 H02G(0.431301) H02H(0.628101) H02I(0.790672) H02J(0.390266) H02L(0.965455)
 H17C(0.49304) H02O(0.776749) H02P(1.361511) H02S(0.723542) H02T(0.651722)
 H02U(0.175332) H02V(0.460908) H22C(1.109459) H030(0.894391) H031(1.285769)
 H11A(0.516155) H11B(0.416202) H17(1.0549) H035(1.259085) H11C(1.115821)
 H11D(1.014457) H037(0.837145) H038(0.109083) H15D(1.507398) H15E(1.495884)
 H15F(1.520779) H23(0.43046) H03C(1.433737) H03D(0.68653) H03E(1.069015)
 H03F(1.093316) H03G(0.6337) H03H(0.581439) H03I(0.949674) H03J(0.838204)
 H13A(0.034613) H13B(0.023189) H13C(0.011039) H03M(0.624003) H03N(0.852367)
 H03O(0.151585) H23C(1.122735) H24C(0.937367) H19C(0.693288) H24(0.617877)
 H1AA(1.295791) H03V(0.693213) H13D(0.972042) H13E(1.092125) H13F(0.962154)
 H03X(0.738362) H03Y(0.239316) H03Z(0.904983) H041(0.922144) H042(0.451008)
 H043(0.65116) H19(0.862759) H18C(0.501542) H046(1.386556) H047(0.780904)
 H049(0.714203) H04A(0.815064) H18(1.053263) H04C(0.927796) H04D(0.627281)
 H04E(0.852597) H15A(0.433028) H15B(0.488037) H15C(0.580246) H0AA(0.734544)
 H0AB(0.767239)
 Fixed Y: H1C(1.308016) H2AA(0.670195) H4AA(0.690389) H7C(1.087829)
 H7(0.896879) H3C(1.296253) H01A(1.288001) H9A(0.823491) H9B(0.791108)
 H01J(0.721471) H01K(0.915506) H01N(1.356482) H01O(0.83263) H01Q(1.24184)
 H9CA(1.198925) H9CB(1.1627) H01T(0.895961) H01V(1.252069) H01Y(1.219704)
 H020(0.697446) H023(1.064939) H024(1.149058) H026(1.080017) H027(0.954586)
 H028(1.258617) H02A(1.319678) H02B(1.229943) H02D(1.324682) H22(0.602465)
 H02G(0.735871) H02H(1.115442) H02I(0.967307) H02J(0.749579) H02L(0.638921)
 H17C(1.427394) H02O(0.79339) H02P(1.193301) H02S(1.007581) H02T(0.902458)
 H02U(0.788485) H02V(1.227299) H22C(1.378206) H030(1.357013) H031(1.027794)
 H11A(0.944859) H11B(0.939362) H17(0.560325) H035(0.669196) H11C(1.04571)
 H11D(1.045905) H037(0.645836) H038(0.889666) H15D(1.022226) H15E(0.999723)
 H15F(1.067006) H23(0.499831) H03C(1.091341) H03D(1.048578) H03E(0.774534)
 H03F(1.31566) H03G(0.742233) H03H(0.666703) H03I(1.340197) H03J(1.078403)
 H13A(0.985142) H13B(0.963738) H13C(0.917902) H03M(1.440187) H03N(0.966064)
 H03O(1.306835) H23C(1.480258) H24C(1.548647) H19C(1.568219) H24(0.434386)
 H1AA(0.747474) H03V(1.007702) H13D(1.218623) H13E(1.173626) H13F(1.148614)
 H03X(1.139763) H03Y(1.259092) H03Z(0.560938) H041(0.872364) H042(0.657125)
 H043(0.613819) H19(0.416822) H18C(1.530961) H046(0.692821) H047(0.881298)
 H049(0.576059) H04A(1.431299) H18(0.457194) H04C(0.958872) H04D(1.036164)
 H04E(0.964532) H15A(0.957104) H15B(0.887631) H15C(0.93737) H0AA(0.567176)
 H0AB(0.496763)
 Fixed Z: H1C(0.752397) H2AA(0.74505) H4AA(0.658413) H7C(0.846374)
 H7(0.669197) H3C(0.842329) H01A(0.840446) H9A(0.665463) H9B(0.60476)
 H01J(0.81701) H01K(0.795333) H01N(0.937142) H01O(0.898363) H01Q(0.644509)
 H9CA(0.904368) H9CB(0.845882) H01T(0.749392) H01V(0.686077) H01Y(1.02831)
 H020(0.65697) H023(0.707018) H024(0.610048) H026(0.765591) H027(0.800889)
 H028(0.957848) H02A(0.857493) H02B(0.737523) H02D(0.613696) H22(0.706668)
 H02G(0.862594) H02H(0.919026) H02I(0.901438) H02J(0.772671) H02L(0.556377)
 H17C(0.834435) H02O(0.4802) H02P(0.727868) H02S(0.620887) H02T(0.949533)
 H02U(0.77961) H02V(1.005441) H22C(0.784309) H030(0.559004) H031(0.699755)
 H11A(0.604344) H11B(0.665005) H17(0.649148) H035(0.638951) H11C(0.854828)
 H11D(0.915815) H037(0.885375) H038(0.794949) H15D(0.805367) H15E(0.870664)
 H15F(0.853399) H23(0.704636) H03C(0.710252) H03D(1.072285) H03E(0.498518)
 H03F(0.574437) H03G(0.543552) H03H(0.493198) H03I(0.999752) H03J(0.565377)
 H13A(0.644029) H13B(0.709631) H13C(0.662256) H03M(0.973803) H03N(0.801317)
 H03O(0.948543) H23C(0.7786) H24C(0.796554) H19C(0.817805) H24(0.685446)
 H1AA(0.482377) H03V(0.720951) H13D(1.064246) H13E(1.076677) H13F(1.072858)
 H03X(1.093793) H03Y(1.020656) H03Z(0.511528) H041(0.596737) H042(0.928936)
 H043(0.940481) H19(0.663138) H18C(0.835123) H046(0.550774) H047(0.424211)
 H049(0.478297) H04A(1.006362) H18(0.6424) H04C(0.540747) H04D(0.985124)
 H04E(0.456332) H15A(0.434752) H15B(0.437502) H15C(0.437932) H0AA(1.133897)
 H0AB(1.121635)
;
_shelx_res_checksum              83846
_shelx_hkl_checksum              71457
_shelx_fab_checksum              69985
_olex2_submission_special_instructions 'No special instructions were received'