(Chlorido/bromido)[(1,2,5,6-η)-cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)rhodium(I)
Rushlow, Joshua; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward; IUCrData 6 (2021) x210811–; doi:10.1107/S2414314621008117

data_1564362
_publ_section_title
;
 (Chlorido/bromido)[(1,2,5,6-\h)-cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)rhodium(I)
;
_journal_coeditor_code           WM4151
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x210811
_journal_paper_doi               10.1107/S2414314621008117
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Rh (Br0.154 Cl0.846) (C6 H11 N3) (C8 H12)]'
_chemical_formula_moiety         'C14 H23 Br0.154 Cl0.846 N3 Rh'
_chemical_formula_sum            'C14 H23 Br0.16 Cl0.84 N3 Rh'
_chemical_formula_weight         378.60
_chemical_name_systematic
;
(Chlorido/bromido)[(1,2,5,6-\h)-cycloocta-1,5-diene](4-isopropyl-1-methyl-\
1,2,4-triazol-5-ylidene)rhodium(I)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4146(13)
_cell_length_b                   11.9706(17)
_cell_length_c                   13.702(2)
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.62
_cell_volume                     1544.2(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2007)
;
_computing_data_collection
;
SAINT (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_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
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0565
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.694
_diffrn_reflns_theta_min         2.259
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al</i>., 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       plate
_exptl_crystal_F_000             771
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.421
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3015
_reflns_number_total             3254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4151sup1.cif
_cod_data_source_block           I
_cod_database_code               1564362
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              45023
_shelx_res_checksum              8818
_cod_database_fobs_code 1564362