Tetrakis[2-(dimethylaminomethyl)phenyl]-1κ<i>C</i>,2κ<i>C</i>,3κ<i>C</i>,4κ<i>C</i>-hexa-μ-sulfido-1:2κ^4^<i>S</i>:<i>S</i>;1,4κ^2^<i>S</i>:<i>S</i>;2:3κ^2^<i>S</i>:<i>S</i>;3:4κ^4^<i>S</i>:<i>S</i>-tetratin(IV) chloroform solvate
Varga, Richard A.; Silvestru, Cristian; Acta Crystallographica Section E 63 (2007) m2789–m2789; doi:10.1107/S1600536807051501

data_2216074
_publ_section_title
;Tetrakis[2-(dimethylaminomethyl)phenyl]-1\k<i>C</i>,2\k<i>C</i>,3\k<i>C</i>,4\k<i>C</i>-hexa-\m-sulfido-1:2\k^4^<i>S</i>:<i>S</i>;1,4\k^2^<i>S</i>:<i>S</i>;2:3\k^2^<i>S</i>:<i>S</i>;3:4\k^4^<i>S</i>:<i>S</i>-tetratin(IV)
 chloroform solvate
;
_journal_coeditor_code           NG2339
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2789
_journal_page_last               m2789
_journal_paper_doi               10.1107/S1600536807051501
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn4 (C9 H12 N1)4 S6], C H Cl3'
_chemical_formula_moiety         'C36 H48 N4 S6 Sn4, C H Cl3'
_chemical_formula_sum            'C37 H49 Cl3 N4 S6 Sn4'
_chemical_formula_weight         1323.27
_chemical_name_systematic
;
Tetrakis[2-(dimethylaminomethyl)phenyl]-1\kC,2\kC,3\kC,4\kC-
hexa-\m-sulfido-1:2\k^4^S:S;1,4\k^2^S:S;2:3\k^2^S:S;3:4\k^4^S:S-
tetratin(IV) chloroform solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.957(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3436(16)
_cell_length_b                   12.9426(11)
_cell_length_c                   20.5064(17)
_cell_measurement_reflns_used    5287
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.18
_cell_volume                     4842.2(7)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45895
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SMART; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0212P)^2^+10.3311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                7847
_reflns_number_total             8532
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2339.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216074
_cod_database_fobs_code          2216074