A High-Spin Organometallic Fe-S Compound: Structural and Mössbauer Spectroscopic Studies of [Phenyltris((tert-butylthio)methyl)borate]Fe(Me)
Codrina V. Popescu; Michael T. Mock; Sebastian A. Stoian; William G. Dougherty; Glenn P. A. Yap; Charles G. Riordan; Inorganic Chemistry 48 (2009) 8317–8324; doi:10.1021/ic900939c

data_4303033
_publ_section_title
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A High-Spin Organometallic Fe-S Compound: Structural and M\"ossbauer
Spectroscopic Studies of [Phenyltris((tert-butylthio)methyl)borate]Fe(Me)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8317
_journal_page_last               8324
_journal_paper_doi               10.1021/ic900939c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C22 H41 B Fe S3'
_chemical_formula_weight         468.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.975(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.669(9)
_cell_length_b                   21.72(2)
_cell_length_c                   12.382(11)
_cell_measurement_reflns_used    839
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.51
_cell_volume                     2569(4)
_computing_cell_refinement       'SHELXTL, Sheldrick (2008)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2008)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2008)'
_computing_publication_material  'SHELXTL, Sheldrick (2008)'
_computing_structure_refinement  'SHELXTL, Sheldrick (2008)'
_computing_structure_solution    'SHELXTL, Sheldrick (2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       \w
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13481
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_correction_T_min  0.8506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXTL, Sheldrick (2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                4545
_reflns_number_total             5594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900939c_si_002.cif
_cod_data_source_block           char114
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4303033