Synthesis, Gas-Phase Photoelectron Spectroscopic, and Theoretical Studies of Stannylated Dinuclear Iron Dithiolates
Richard S. Glass; Nadine E. Gruhn; Edward Lorance; Maya S. Singh; Nhu Y T. Stessman; Uzma I. Zakai; Inorganic Chemistry 44 (2005) 5728–5737; doi:10.1021/ic050526q

data_4309351
_publ_contact_author_address
;
     University of Arizona
     Department of Chemistry
     1306 E. University
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       rglass@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Dr. R.S. Glass'
_publ_contact_author_phone       520-621-2939
_publ_section_title
;
Synthesis, Gas-Phase Photoelectron Spectroscopic, and Theoretical Studies
of Stannylated Dinuclear Iron Dithiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5728
_journal_page_last               5737
_journal_paper_doi               10.1021/ic050526q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_structural     'C20 H20 Fe4 O12 S4 Sn2'
_chemical_formula_sum            'C20 H20 Fe4 O12 S4 Sn2'
_chemical_formula_weight         1041.38
_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                 90.354(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.205(2)
_cell_length_b                   13.529(3)
_cell_length_c                   18.703(3)
_cell_measurement_reflns_used    1515
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      21.9865
_cell_measurement_theta_min      2.1845
_cell_volume                     3341.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_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  0.1324
_diffrn_reflns_av_sigmaI/netI    0.1708
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23159
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_time  61
_diffrn_standards_number         49
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  0.8738
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.05 (Sheldrick 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
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_refine_diff_density_max         1.472
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4127
_reflns_number_total             7625
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050526qsi20050406_072358.cif
_cod_data_source_block           mss01s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        3341.0(11)
_cod_database_code               4309351