Dichloro[1,1'-(5,9-dithia-2,12-diazoniatrideca-1,12-diene-1,13-diyl)dinaphthalen-2-olato-κ^2^<i>O</i>,<i>O</i>']dimethyltin(IV) acetonitrile solvate
Bajue, Stanley A.; Gumbs, Shellie; Jones, Lauren; Bramwell, Fitzgerald B.; Patrick, Brian O.; Selegue, John P.; Brock, Carolyn Pratt; Acta Crystallographica Section C 59 (2003) m10–m12; doi:10.1107/S0108270102021091

data_2013146
_publ_section_title
;Dichloro[1,1'-(5,9-dithia-2,12-diazoniatrideca-1,12-diene-1,13-diyl)dinaphthalen-2-olato-\k^2^<i>O</i>,<i>O</i>']dimethyltin(IV)
 acetonitrile solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m10
_journal_page_last               m12
_journal_paper_doi               10.1107/S0108270102021091
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Sn (C H3)2 Cl2 (C29 H30 N2 O2 S2)] , C2 H3 N'
_chemical_formula_moiety         'C31 H36 Cl2 N2 O2 S2 Sn , C2 H3 N'
_chemical_formula_sum            'C33 H39 Cl2 N3 O2 S2 Sn'
_chemical_formula_weight         763.38
_chemical_melting_point          .481E-305
_chemical_name_systematic
;
Dichloro[2,2'-(5,9-dithia-2,12-diazoniatrideca-1,12-diene-1,13-
diyl)dinaphthalenolato-\k^2^O,O']dimethyltin(IV) acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.32(2)
_cell_angle_beta                 66.41(2)
_cell_angle_gamma                71.10(2)
_cell_formula_units_Z            2
_cell_length_a                   12.334(2)
_cell_length_b                   12.765(2)
_cell_length_c                   12.832(2)
_cell_measurement_reflns_used    19845
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.9
_cell_volume                     1750.6(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with 1.0\% steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19845
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+0.66P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                5462
_reflns_number_total             6059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1402.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C33 H39 Cl2 N3 O2 S2 Sn1'
_cod_database_code               2013146
_cod_database_fobs_code          2013146