[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isopropyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane sesquisolvate
Maynard, Aaron; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 8 (2023) x230903–; doi:10.1107/S2414314623009033

data_1570155
_publ_section_title
;
 [(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-4-isopropyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I)
 tetrafluoridoborate dichloromethane sesquisolvate
;
_journal_coeditor_code           HB4453
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x230903
_journal_paper_doi               10.1107/S2414314623009033
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac
'[Ir (C8 H12) (C7 H13 N3) (C18 H15 P)] B F4, 1.5C H2 Cl2'
_chemical_formula_moiety         'C33 H40 Ir N3 P +, B F4 -, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C34.5 H43 B Cl3 F4 Ir N3 P'
_chemical_formula_weight         916.05
_chemical_name_systematic
;[(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-4-isopropyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane
sesquisolvate
;
_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     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                87.4210(10)
_cell_angle_beta                 86.9880(10)
_cell_angle_gamma                77.089(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8268(2)
_cell_length_b                   12.5379(2)
_cell_length_c                   14.0896(2)
_cell_measurement_reflns_used    39800
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3040
_cell_measurement_theta_min      2.1420
_cell_volume                     1860.58(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.3 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      99.96(14)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0472
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.932
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9245
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+1.9588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                8573
_reflns_number_total             9245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4453.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C34.50 H43 B Cl3 F4 Ir N3 P'
_cod_database_code               1570155
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.829
_shelx_hkl_checksum              43297
_shelx_res_checksum              21773