[(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate dichloromethane monosolvate
Rushlow, Joshua; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 7 (2022) x220685–; doi:10.1107/S241431462200685X

data_1567380
_publ_section_title
;
 [(1,2,5,6-\h)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-\k<i>P</i>)iridium(I)
 tetrafluoridoborate dichloromethane monosolvate
;
_journal_coeditor_code           WM4168
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x220685
_journal_paper_doi               10.1107/S241431462200685X
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac
'[Ir(C8 H12) (C6 H11 N3) (C18 H33 P)] B F4, C H2 Cl2'
_chemical_formula_moiety         'C32 H56 Ir N3 P +, B F4 -, C H2 Cl2'
_chemical_formula_sum            'C33 H58 B Cl2 F4 Ir N3 P'
_chemical_formula_weight         877.70
_chemical_name_systematic
;[(1,2,5,6-\h)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-\k<i>P</i>)iridium(I) tetrafluoridoborate
dichloromethane monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 118.095(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.832(5)
_cell_length_b                   10.2608(15)
_cell_length_c                   22.034(3)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.47
_cell_volume                     7146.6(18)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            151141
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.200
_diffrn_reflns_theta_min         1.288
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       plate
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.689
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7958
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0234P)^2^+23.3944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                7086
_reflns_number_total             7958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4168sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7146.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567380
_shelx_estimated_absorpt_t_min   0.413
_shelx_estimated_absorpt_t_max   0.768
_shelx_hkl_checksum              37694
_shelx_res_checksum              65530
_cod_database_fobs_code 1567380