<i>fac</i>-Tris(isothiocyanato)tris(triphenylphosphine oxide)iron(III) at 80 K
Olejnik, Z.; Lis, T.; Ondrejkovicová, I.; Acta Crystallographica Section C 51 (1995) 2246–2249; doi:10.1107/S0108270195006354

data_2004164
_publ_contact_author
;
 Zofia Olejnik
 Institute of Chemistry
 University of Wroclaw
 ul. Joliot-Curie 14
 50-383 Wroclaw
 Poland
;
_publ_section_title
;
 <i>fac</i>-Tris(isothiocyanato)tris(triphenylphosphine oxide)iron(III)
 at 80 K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2246
_journal_page_last               2249
_journal_paper_doi               10.1107/S0108270195006354
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C57 H45 Fe N3 O3 P3 S3'
_chemical_formula_weight         1064.9
_chemical_name_systematic
;
fac-tris(thiocyanato)-tris(triphenylphosphine oxide)iron(III)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   38.400(10)
_cell_length_b                   38.400(10)
_cell_length_c                   12.092(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     15442(13)
_computing_data_collection       'Kuma KM4 software 1991'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      80(2)
_diffrn_measurement_device
'Kuma KM4 computer-controlled four-circle \w/2\q diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14523
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -14
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.374(2)
_exptl_crystal_density_meas      1.33
_exptl_crystal_density_method
'flotation in C~6~H~6~/CH~2~Cl~2~ at room temperature'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             6612
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.405
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.192(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0289
_refine_ls_shift/esd_max         -0.166
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+19.13P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0759
_reflns_number_observed          7641
_reflns_number_total             '12020 (Friedel pairs not merged)'
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            na1168.cif
_cod_data_source_block           mel
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0503P)^2^+19.13P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0503P)^2^+19.13P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2004164