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_7128726
_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         'C53 H48 Ir O6 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C55 H50 Cl2 F3 Ir O9 P2 S'
_chemical_formula_weight         1269.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 92.4740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6181(2)
_cell_length_b                   14.4247(3)
_cell_length_c                   31.3601(8)
_cell_measurement_reflns_used    9078
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.540
_cell_measurement_theta_min      2.138
_cell_volume                     5250.7(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.138
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.7767.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0121P)^2^+6.7637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9757
_reflns_number_total             12069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03261e2.cif
_cod_data_source_block           ljh200603-4
_cod_depositor_comments
'Adding full bibliography for 7128726--7128732.cif.'
_cod_database_code               7128726
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.766
_shelx_estimated_absorpt_t_min   0.631
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.015) H7(0.018) H00P(0.024) H00T(0.026) H3(0.018) H9A(0.02)
 H9B(0.02) H00X(0.022) H00Z(0.023) H010(0.024) H011(0.022) H012(0.021)
 H013(0.024) H014(0.021) H016(0.026) H017(0.026) H019(0.02) H11A(0.019)
 H11B(0.019) H01D(0.027) H01E(0.027) H01F(0.025) H01G(0.026) H01I(0.028)
 H01J(0.029) H01K(0.039) H16A(0.031) H16B(0.031) H01M(0.026) H13A(0.051)
 H13B(0.051) H13C(0.051) H01O(0.028) H01P(0.029) H01Q(0.027) H01R(0.03)
 H01S(0.038) H01U(0.044) H01V(0.034) H01W(0.037) H01X(0.031) H15A(0.052)
 H15B(0.052) H15C(0.052) H01Z(0.039) H17A(0.063) H17B(0.063) H17C(0.063)
 H02A(0.049) H02B(0.049)
 Fixed X: H1(0.607732) H7(0.476909) H00P(0.333407) H00T(0.454058) H3(0.57897)
 H9A(0.486953) H9B(0.603969) H00X(0.911242) H00Z(0.707325) H010(0.306192)
 H011(0.707994) H012(0.806473) H013(0.149103) H014(0.31331) H016(0.127087)
 H017(0.311485) H019(0.783773) H11A(0.531144) H11B(0.395092) H01D(0.719492)
 H01E(0.924069) H01F(0.288071) H01G(0.287724) H01I(0.017769) H01J(1.034388)
 H01K(0.06022) H16A(0.582987) H16B(0.719506) H01M(0.808655) H13A(0.107905)
 H13B(0.109326) H13C(0.134629) H01O(0.914026) H01P(1.038899) H01Q(0.767359)
 H01R(0.798038) H01S(0.386222) H01U(0.187586) H01V(0.027622) H01W(1.01286)
 H01X(0.170656) H15A(0.507903) H15B(0.520913) H15C(0.622102) H01Z(0.948826)
 H17A(0.717105) H17B(0.584546) H17C(0.682026) H02A(0.20057) H02B(0.197574)
 Fixed Y: H1(0.820561) H7(0.670769) H00P(0.804678) H00T(0.911243) H3(0.538894)
 H9A(0.40228) H9B(0.397048) H00X(0.798514) H00Z(0.900709) H010(0.761707)
 H011(0.731341) H012(0.514068) H013(0.609474) H014(0.548455) H016(0.829009)
 H017(0.739795) H019(0.537198) H11A(0.455158) H11B(0.476633) H01D(0.638597)
 H01E(0.768635) H01F(0.485156) H01G(0.58056) H01I(0.554628) H01J(0.75517)
 H01K(0.974084) H16A(0.808199) H16B(0.794139) H01M(0.41984) H13A(0.290474)
 H13B(0.387874) H13C(0.294095) H01O(0.493364) H01P(0.601472) H01Q(0.481544)
 H01R(1.041584) H01S(1.056673) H01U(1.087755) H01V(0.60446) H01W(0.910718)
 H01X(0.709275) H15A(0.118151) H15B(0.097315) H15C(0.149222) H01Z(1.0461)
 H17A(0.690599) H17B(0.716556) H17C(0.793984) H02A(0.914771) H02B(0.904671)
 Fixed Z: H1(0.433451) H7(0.281771) H00P(0.467181) H00T(0.405931) H3(0.447541)
 H9A(0.390934) H9B(0.365175) H00X(0.401477) H00Z(0.371579) H010(0.293059)
 H011(0.258727) H012(0.333092) H013(0.382593) H014(0.413857) H016(0.375676)
 H017(0.534049) H019(0.395398) H11A(0.271596) H11B(0.272958) H01D(0.1983)
 H01E(0.293631) H01F(0.481427) H01G(0.541305) H01I(0.330095) H01J(0.458803)
 H01K(0.39529) H16A(0.51031) H16B(0.506381) H01M(0.27313) H13A(0.287578)
 H13B(0.312028) H13C(0.338041) H01O(0.450138) H01P(0.482061) H01Q(0.20508)
 H01R(0.357659) H01S(0.424871) H01U(0.419979) H01V(0.260009) H01W(0.280166)
 H01X(0.240745) H15A(0.301242) H15B(0.351341) H15C(0.327833) H01Z(0.311536)
 H17A(0.565905) H17B(0.571154) H17C(0.578541) H02A(0.502617) H02B(0.553414)
;
_shelx_res_checksum              73497
_shelx_hkl_checksum              78979
_olex2_submission_special_instructions 'No special instructions were received'