Crystal structure of chlorido(2-{1-[2-(4-chlorophenyl)hydrazin-1-ylidene-κN]ethyl}pyridine-κN)(η5-pentamethylcyclopentadienyl)rhodium(III) chloride
Devika, Neelakandan; Raja, Nandhagopal; Ananthalakshmi, Subbiah; Therrien, Bruno; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 248–; doi:10.1107/S205698901500184X

data_2019847
_publ_section_title
;
 Crystal structure of
 chlorido(2-{1-[2-(4-chlorophenyl)hydrazin-1-ylidene-\kN]ethyl}pyridine-\kN)(\h5-pentamethylcyclopentadienyl)rhodium(III)
 chloride
;
_journal_coeditor_code           RZ5146
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              248
_journal_paper_doi               10.1107/S205698901500184X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Rh (C10 H15) Cl (C13 H12 Cl N3)] Cl'
_chemical_formula_moiety         'C23 H27 Cl2 N3 Rh +, Cl -'
_chemical_formula_sum            'C23 H27 Cl3 N3 Rh'
_chemical_formula_weight         554.74
_chemical_name_systematic
'Chlorido(2-{1-[2-(4-chlorophenyl)hydrazin-1-ylidene-\k<i>N</i>]ethyl}pyridine-\k<i>N</i>)(\h^5^-pentamethylcyclopentadienyl)rhodium(III) chloride'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0774(5)
_cell_length_b                   13.4537(5)
_cell_length_c                   26.5153(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      2.40
_cell_volume                     4665.1(3)
_computing_cell_refinement
;
IPDS CELL (Stoe & Cie, 2000)
;
_computing_data_collection
;
IPDS EXPOSE (Stoe & Cie, 2000)
;
_computing_data_reduction
;
IPDS INTEGRATE (Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
ORTEP-32 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82717
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                4619
_reflns_number_total             6320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5146sup1.cf
_cod_data_source_block           I
_cod_database_code               2019847
_cod_database_fobs_code          2019847