<i>mer</i>-Tris(ethyldiphenylphosphine oxide)tris(isothiocyanato)iron(III)
Olejnik, Zofia; Lis, Tadeusz; Ondrejkovičová, Iveta; Malo, Jozef; Galková, Sylvia; Acta Crystallographica Section E 61 (2005) m2314–m2316; doi:10.1107/S1600536805032319

data_2200014
_publ_section_title
;
 <i>mer</i>-Tris(ethyldiphenylphosphine
 oxide)tris(isothiocyanato)iron(III)
;
_journal_coeditor_code           BH6034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2314
_journal_page_last               m2316
_journal_paper_doi               10.1107/S1600536805032319
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (N C S)3 (C14 H15 O P)3]'
_chemical_formula_moiety         'C45 H45 Fe N3 O3 P3 S3'
_chemical_formula_sum            'C45 H45 Fe N3 O3 P3 S3'
_chemical_formula_weight         920.78
_chemical_name_systematic
;
mer-Tris(isothiocyanato)tris(ethyldiphenylphosphine oxide)iron(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.565(3)
_cell_length_b                   16.839(3)
_cell_length_c                   20.092(4)
_cell_measurement_reflns_used    27191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      4.48
_cell_volume                     4616.6(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k-geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57584
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2003), analytical numeric absorption
using a multifaceted crystal model based on expressions derived by Clark &
Reid  (1995)]
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         13417
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                8964
_reflns_number_total             13417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200014
_cod_database_fobs_code          2200014