(4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate
Lerch, Timothy G.; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 9 (2024) x240501–; doi:10.1107/S2414314624005017

data_1571806
_publ_section_title
;
 (4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-\h)-cycloocta-1,5-diene](triphenylphosphane)iridium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           HB4475
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x240501
_journal_paper_doi               10.1107/S2414314624005017
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Ir (C8 H12) (C8 H15 N3) (C18 H15 P)] B F4'
_chemical_formula_moiety         'C34 H42 Ir N3 P +, B F4 -'
_chemical_formula_sum            'C34 H42 B F4 Ir N3 P'
_chemical_formula_weight         802.68
_chemical_name_systematic
'(4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-\h)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 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                 98.492(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1426(3)
_cell_length_b                   12.3103(3)
_cell_length_c                   18.8707(3)
_cell_measurement_reflns_used    31113
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2660
_cell_measurement_theta_min      2.3830
_cell_volume                     3249.36(12)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)
;
_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>SHELXT</i>  (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65731
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    4.210
_exptl_absorpt_correction_T_max  0.09725
_exptl_absorpt_correction_T_min  0.07179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPr; Rigaku OD, 2024)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          1.897
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.790
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 6483 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         15859
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                14407
_reflns_number_total             15859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4475.cif
_cod_data_source_block           I
_cod_database_code               1571806
_shelx_hkl_checksum              25643
_shelx_res_checksum              53396