(4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate
Newman, Elliott B.; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 6 (2021) x210836–; doi:10.1107/S2414314621008361

data_1564368
_publ_section_title
;
 (4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-\h)-cycloocta-1,5-diene](triphenylphosphane-\k<i>P</i>)iridium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           WM4152
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x210836
_journal_paper_doi               10.1107/S2414314621008361
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Ir (C10 H11 N3) (C8 H12) (C18 H15 P)] B F4'
_chemical_formula_moiety         'C36 H38 Ir N3 P +, B F4 -'
_chemical_formula_sum            'C36 H38 B F4 Ir N3 P'
_chemical_formula_weight         822.67
_chemical_name_systematic
'(4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-\h)-cycloocta-1,5-diene](triphenylphosphane-\k<i>P</i>)iridium(I) tetrafluoridoborate'
_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.r6272)
;
_cell_angle_alpha                77.680(5)
_cell_angle_beta                 78.110(5)
_cell_angle_gamma                67.114(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7158(17)
_cell_length_b                   13.075(2)
_cell_length_c                   13.2554(19)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.35
_cell_volume                     1655.9(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0591
_diffrn_reflns_av_unetI/netI     0.0307
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            67109
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.801
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.464
_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     416
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0247P)^2^+1.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                5672
_reflns_number_total             6342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4152sup1.cif
_cod_data_source_block           I
_cod_database_code               1564368
_shelx_estimated_absorpt_t_min   0.492
_shelx_estimated_absorpt_t_max   0.852
_shelx_hkl_checksum              87637
_shelx_res_checksum              19064
_cod_database_fobs_code 1564368