[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate
Lerch, Timothy G.; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 9 (2024) x240745–; doi:10.1107/S2414314624007454

data_1572246
_publ_section_title
;
 [(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           TK4108
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x240745
_journal_paper_doi               10.1107/S2414314624007454
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Rh (C8 H12) (C8 H15 N3) (C18 H15 P)] B F4'
_chemical_formula_moiety         'C34 H42 N3 P Rh +, B F4 -'
_chemical_formula_sum            'C34 H42 B F4 N3 P Rh'
_chemical_formula_weight         713.39
_chemical_name_systematic
'[(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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                99.270(2)
_cell_angle_beta                 93.906(2)
_cell_angle_gamma                118.766(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0296(3)
_cell_length_b                   10.3718(3)
_cell_length_c                   18.1424(4)
_cell_measurement_reflns_used    24773
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3210
_cell_measurement_theta_min      2.2330
_cell_volume                     1609.45(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(3)
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46659
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.297
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.511
_refine_diff_density_min         -1.080
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 5836 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.029(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15088
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0858P)^2^+0.5161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                13740
_reflns_number_total             15088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4108.cif
_cod_data_source_block           I
_cod_original_cell_volume        1609.47(9)
_cod_database_code               1572246
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              84081
_shelx_res_checksum              44357