Crystal structure of trichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')iridium(III) acetonitrile disolvate
Davaasuren, Bambar; Padhy, Harihara; Rothenberger, Alexander; Acta Crystallographica Section E 71 (2015) m69–m70; doi:10.1107/S2056989015003473

data_2240459
_publ_section_title
;
 Crystal structure of
 trichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')iridium(III)
 acetonitrile disolvate
;
_journal_coeditor_code           WM5126
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m69
_journal_page_last               m70
_journal_paper_doi               10.1107/S2056989015003473
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe Ir (C5 H5) (C20 H14 N3) Cl3], 2C2 H3 N'
_chemical_formula_moiety         'C25 H19 Cl3 Fe Ir N3, 2(C2 H3 N)'
_chemical_formula_sum            'C29 H25 Cl3 Fe Ir N5'
_chemical_formula_weight         797.94
_chemical_name_systematic
;
Trichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')iridium(III) acetonitrile disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.974(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.557(5)
_cell_length_b                   21.663(5)
_cell_length_c                   11.579(5)
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      1.82
_cell_volume                     2787.0(18)
_computing_cell_refinement
;
<i>X-AREA</i> (Stoe, 2013)
;
_computing_data_collection
;
<i>X-AREA</i> (Stoe, 2013)
;
_computing_data_reduction
;
<i>X-AREA</i> (Stoe, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'SHELXL (Sheldrick, <i>b</i>)'
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26757
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.241
_diffrn_reflns_theta_min         1.829
_exptl_absorpt_coefficient_mu    5.608
_exptl_absorpt_correction_T_max  0.3896
_exptl_absorpt_correction_T_min  0.3483
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-AREA</i> and <i>X-RED32</i>; Stoe, 2013)
;
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0322P)^2^+2.6254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                5312
_reflns_number_total             7374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5126sup1.cf
_cod_data_source_block           I
_cod_database_code               2240459
_cod_database_fobs_code          2240459
_shelx_estimated_absorpt_t_min   0.284
_shelx_estimated_absorpt_t_max   0.400
_shelx_hkl_checksum              31687