2,4,6-Tris(1'-phenylthio-1-ferrocenyl)boroxin
Hua, Duy H.; McGill, James W.; Robinson, Paul D.; Meyers, Cal Y.; Acta Crystallographica Section E 57 (2001) m413–m415; doi:10.1107/S1600536801013988

data_2200526
_publ_section_title
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 2,4,6-Tris(1'-phenylthio-1-ferrocenyl)boroxin
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m413
_journal_page_last               m415
_journal_paper_doi               10.1107/S1600536801013988
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe3 (C15 H12 B3 O3) (C11 H9 S)3]'
_chemical_formula_moiety         'C48 H39 B3 Fe3 O3 S3'
_chemical_formula_sum            'C48 H39 B3 Fe3 O3 S3'
_chemical_formula_weight         959.98
_chemical_melting_point          405.0(10)
_chemical_name_systematic
;
2,4,6-Tris(1'-phenylthio-1-ferrocenyl)boroxin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.137(19)
_cell_angle_beta                 101.89(2)
_cell_angle_gamma                74.30(2)
_cell_formula_units_Z            4
_cell_length_a                   17.501(4)
_cell_length_b                   18.875(5)
_cell_length_c                   14.999(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      10.1
_cell_volume                     4358(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1996)
;
_computing_data_reduction
'PROCESS in TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in TEXSAN'
_computing_publication_material  'TEXSAN, SHELXL97 and PLATON (Spek, 2000)'
_computing_structure_refinement  'LS in TEXSAN and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .079
_diffrn_reflns_av_sigmaI/netI    .261
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16062
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        .9
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_T_max  .859
_exptl_absorpt_correction_T_min  .791
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .13
_refine_diff_density_max         .40
_refine_diff_density_min         -.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         15452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .934
_refine_ls_R_factor_all          .265
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0438P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .158
_reflns_number_gt                4619
_reflns_number_total             15452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '404-406' was changed to '405.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '404-406' was changed to '405.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4358.4(19)
_cod_database_code               2200526
_cod_database_fobs_code          2200526