Chlorido[(1,2,5,6-η)-cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)rhodium(I)
Lerch, Timothy G.; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 9 (2024) x240704–; doi:10.1107/S2414314624007041

data_1572159
_publ_section_title
;
 Chlorido[(1,2,5,6-\h)-cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)rhodium(I)
;
_journal_coeditor_code           BT4153
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x240704
_journal_paper_doi               10.1107/S2414314624007041
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Rh Cl (C8 H12) (C8 H15 N3)]'
_chemical_formula_moiety         'C16 H27 Cl N3 Rh'
_chemical_formula_sum            'C16 H27 Cl N3 Rh'
_chemical_formula_weight         399.76
_chemical_name_systematic
Chlorido[(1,2,5,6-\h)-cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)rhodium(I)
_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                76.4100(10)
_cell_angle_beta                 83.4550(10)
_cell_angle_gamma                80.3450(10)
_cell_formula_units_Z            4
_cell_length_a                   9.62530(10)
_cell_length_b                   13.6771(2)
_cell_length_c                   13.7938(2)
_cell_measurement_reflns_used    36515
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2780
_cell_measurement_theta_min      1.9730
_cell_volume                     1734.78(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.121a (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, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0321P)^2^+2.0009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                7885
_reflns_number_total             8619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4153.cif
_cod_data_source_block           I
_cod_database_code               1572159
_shelx_hkl_checksum              80389
_shelx_res_checksum              28429