[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate
Lerch, Timothy G.; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 9 (2024) x240941–; doi:10.1107/S2414314624009416

data_1572726
_publ_section_title
;
 [(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I)
 tetrafluoridoborate dichloromethane hemisolvate
;
_journal_coeditor_code           TK4109
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x240941
_journal_paper_doi               10.1107/S2414314624009416
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'[Ir (C8 H12) (C8 H15 N3) (C18 H15 P)] B F4, 0.5C H2 Cl2'
_chemical_formula_moiety         'C34 H42 Ir N3 P +, B F4 -, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.5 H43 B Cl F4 Ir N3 P'
_chemical_formula_weight         845.17
_chemical_name_systematic
'[(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4236(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.19118(17)
_cell_length_b                   13.5580(2)
_cell_length_c                   38.8216(7)
_cell_measurement_reflns_used    42032
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2280
_cell_measurement_theta_min      2.0740
_cell_volume                     6940.95(18)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            71611
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.099
_exptl_absorpt_coefficient_mu    4.021
_exptl_absorpt_correction_T_max  0.09721
_exptl_absorpt_correction_T_min  0.07178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       plate
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.813
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.420
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         16962
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+71.6254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                16233
_reflns_number_total             16962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4109.cif
_cod_data_source_block           I
_cod_original_cell_volume        6940.96(18)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C34.5 H43 B1 Cl1 F4 Ir1 N3 P1'
_cod_database_code               1572726
_shelx_hkl_checksum              83657
_shelx_res_checksum              25898