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_4320428
_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            'C15 H36 Al N3 S'
_chemical_formula_weight         317.51
_chemical_name_systematic
;
  ?
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00(3)
_cell_angle_beta                 92.39(3)
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_cell_length_a                   10.642(2)
_cell_length_b                   16.447(3)
_cell_length_c                   23.441(5)
_cell_measurement_temperature    173(2)
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_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        'STOE INTEGRATE'
_computing_molecular_graphics    XP
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS'
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_diffrn_reflns_number            26478
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
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_exptl_absorpt_coefficient_mu    0.198
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_exptl_absorpt_correction_T_min  0.9250
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.199
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7001
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0357
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4154
_reflns_number_total             7001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105009_3.cif
_cod_data_source_block           anf
_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        4099.1(14)
_cod_database_code               4320428