Triimidosulfonic Acid and Organometallic Triimidosulfonates: S+N- versus SN Bonding
Bernhard Walfort; Angela P. Leedham; Christopher A. Russell; Dietmar Stalke; Inorganic Chemistry 40 (2001) 5668–5674; doi:10.1021/ic0105009

data_4320426
_publ_section_title
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 Triimidosulfonic Acid and Organometallic Triimidosulfonates: S+N- versus
 SN Bonding
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5668
_journal_page_last               5674
_journal_paper_doi               10.1021/ic0105009
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C13 H31 N3 S'
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_chemical_name_systematic
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  ?
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_space_group_IT_number           9
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1420(18)
_cell_length_b                   22.367(5)
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_computing_cell_refinement       'STOE CELL'
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_computing_molecular_graphics    XP
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
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_diffrn_measurement_device_type  'STOE IPDS'
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_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.9134
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
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_refine_diff_density_max         0.173
_refine_diff_density_min         -0.206
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.719
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.2389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                3629
_reflns_number_total             3789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105009_1.cif
_cod_data_source_block           cc
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclin' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1645.9(6)
_cod_database_code               4320426