[(1,2,5,6-η)-Cyclo-octa-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-yl-idene)(tri-phenyl-phos-phane)iridium(I) tetra-fluorido-borate di-chloro-methane 0.8-solvate.
Smith, Troy E.; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 8 (2023) x230064–; doi:10.1107/S2414314623000640

data_1569785
_publ_section_title
;
 [(1,2,5,6-&#x3b7;)-Cyclo-octa-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-yl-idene)(tri-phenyl-phos-phane)iridium(I)
 tetra-fluorido-borate di-chloro-methane 0.8-solvate.
;
_journal_coeditor_code           WM4181
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230064
_journal_paper_doi               10.1107/S2414314623000640
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac
;
[Ir (C8 H12) (C18 H15 P) (C6 H11 N3)] B F4, 0.8C H2 Cl2
;
_chemical_formula_moiety         'C32 H38 Ir N3 P +, B F4 -, 0.8(C H2 Cl2)'
_chemical_formula_sum            'C32.8 H39.6 B Cl1.6 F4 Ir N3 P'
_chemical_formula_weight         842.57
_chemical_name_systematic
;[(1,2,5,6-\h)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane
0.8-solvate
;
_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_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                95.258(10)
_cell_angle_beta                 101.022(9)
_cell_angle_gamma                94.954(10)
_cell_formula_units_Z            2
_cell_length_a                   10.551(3)
_cell_length_b                   12.444(4)
_cell_length_c                   13.804(5)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.823
_cell_measurement_theta_min      2.36
_cell_volume                     1761.5(10)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31123
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         1.653
_exptl_absorpt_coefficient_mu    4.004
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
_exptl_crystal_F_000             835
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.896
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+2.2709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                6448
_reflns_number_total             7234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4181.cif
_cod_data_source_block           I
_cod_original_cell_volume        1761.6(10)
_cod_original_formula_sum        'C32.80 H39.60 B Cl1.60 F4 Ir N3 P'
_cod_database_code               1569785
_shelx_estimated_absorpt_t_min   0.501
_shelx_estimated_absorpt_t_max   0.856
_shelx_hkl_checksum              58070
_shelx_res_checksum              63096