Crystal structure of chlorido(2-{[2-(4-chlorophenyl)hydrazin-1-ylidene-κ<i>N</i>^1^](phenyl)methyl}pyridine-κ<i>N</i>)(η^5^-pentamethylcyclopentadienyl)iridium(III) tetraphenylborate
Devika, Neelakandan; Raja, Nandhagopal; Ananthalakshmi, Subbiah; Therrien, Bruno; Acta Crystallographica Section E 71 (2015) m65–m66; doi:10.1107/S2056989015003023

data_2240436
_publ_section_title
;
 Crystal structure of
 chlorido(2-{[2-(4-chlorophenyl)hydrazin-1-ylidene-\k<i>N</i>^1^](phenyl)methyl}pyridine-\k<i>N</i>)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
 tetraphenylborate
;
_journal_coeditor_code           RZ5149
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m65
_journal_page_last               m66
_journal_paper_doi               10.1107/S2056989015003023
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Ir (C10 H15) Cl (C18 H14 Cl N3)] (C24 H20 B)'
_chemical_formula_moiety         'C28 H29 Cl2 Ir N3 +, C24 H20 B -'
_chemical_formula_sum            'C52 H49 B Cl2 Ir N3'
_chemical_formula_weight         989.85
_chemical_name_systematic
;
Chlorido(2-{[2-(4-chlorophenyl)hydrazin-1-ylidene-\k<i>N</i>^1^](phenyl)methyl}
pyridine-\k<i>N</i>)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
tetraphenylborate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.228(4)
_cell_angle_beta                 95.860(4)
_cell_angle_gamma                97.183(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9597(4)
_cell_length_b                   12.5586(6)
_cell_length_c                   20.0796(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      1.90
_cell_volume                     2201.95(18)
_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 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43057
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>DIFABS</i>; Walker & Stuart, 1983)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                10423
_reflns_number_total             11895
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5149sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2201.95(17)
_cod_database_code               2240436
_cod_database_fobs_code          2240436