Expanding the structural versatility of thiostannate(iv) complexes
Nørby, Peter; Eikeland, Espen; Overgaard, Jacob; Johnsen, Simon; Iversen, Bo B.; CrystEngComm 17 (2015) 2413–; doi:10.1039/C4CE02224F

data_7219573
_publ_section_title
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 Expanding the structural versatility of thiostannate(iv) complexes
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2413
_journal_paper_doi               10.1039/C4CE02224F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C2 H8 N, S3 Sn, H4 N'
_chemical_formula_sum            'C2 H12 N2 S3 Sn'
_chemical_formula_weight         279.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-02-11 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.93925(12)
_cell_length_b                   12.1816(2)
_cell_length_c                   12.4709(3)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      30.8341
_cell_measurement_theta_min      2.3325
_cell_volume                     902.26(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector_area_resol_mean 10.3590
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details
;
  1 omega   -4.00   56.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4966   38.0000  120.0000 60

  2 omega  -70.00    8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.7466  -57.0000  -30.0000 78

  3 omega   34.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4966 -178.0000  -60.0000 25

  4 omega   34.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4966 -178.0000  120.0000 69
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0117678000
_diffrn_orient_matrix_UB_12      -0.0555633000
_diffrn_orient_matrix_UB_13      0.0160342000
_diffrn_orient_matrix_UB_21      -0.0133124000
_diffrn_orient_matrix_UB_22      0.0157723000
_diffrn_orient_matrix_UB_23      0.0543907000
_diffrn_orient_matrix_UB_31      -0.1180901000
_diffrn_orient_matrix_UB_32      -0.0073248000
_diffrn_orient_matrix_UB_33      -0.0045339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.903
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4862
_exptl_crystal_size_mid          0.0934
_exptl_crystal_size_min          0.0744
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.45(9)
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+4.4107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.651
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.831
_reflns_number_gt                2473
_reflns_number_total             2525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02224f1.cif
_cod_data_source_block           thiostannate_structure2
_cod_depositor_comments
'Adding full bibliography for 7219572--7219574.cif.'
_cod_database_code               7219573
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C2 H12 N2 S3 Sn'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Sof: Sn1(0.82) Sn1A(0.18)
 Fixed Uiso: H1A(0.022) H1B(0.022) H2A(0.016) H1C(0.022) H2B(0.016) H3A(0.024)
 H3B(0.024) H3C(0.024) H1D(0.021) H1E(0.021) H1F(0.021) H1G(0.021)
 Fixed X: H1A(1.0098) H1B(1.1251) H2A(1.1399) H1C(0.8621) H2B(0.8953)
 H3A(1.1315) H3B(1.0197) H3C(0.8686)
 Fixed Y: H1A(0.7166) H1B(0.8297) H2A(0.7887) H1C(0.8219) H2B(0.7851)
 H3A(0.9724) H3B(0.9487) H3C(0.9678)
 Fixed Z: H1A(0.0673) H1B(0.0432) H2A(0.222) H1C(0.0504) H2B(0.2279)
 H3A(0.1827) H3B(0.2942) H3C(0.1928)
;
_olex2_submission_special_instructions 'No special instructions were received'