Dimethyl(4'-pyridyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^)bis(thiocyanato-κ<i>N</i>)tin(IV)
Najafi, Ezzatollah; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m211–; doi:10.1107/S1600536811001309

data_2228979
_publ_section_title
;
 Dimethyl(4'-pyridyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^)bis(thiocyanato-\k<i>N</i>)tin(IV)
;
_journal_coeditor_code           BT5461
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m211
_journal_paper_doi               10.1107/S1600536811001309
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C H3)2 (N C S)2 (C20 H14 N4)]'
_chemical_formula_moiety         'C24 H20 N6 S2 Sn'
_chemical_formula_sum            'C24 H20 N6 S2 Sn'
_chemical_formula_weight         575.27
_chemical_name_systematic
;
Dimethyl(4'-pyridyl-2,2':6',2''-terpyridine-
\k^3^<i>N</i>^1^,<i>N</i>^1'^,<i>N</i>^1''^)bis(thiocyanato-\k<i>N</i>)tin(IV)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.814(3)
_cell_angle_beta                 87.665(3)
_cell_angle_gamma                83.552(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3269(3)
_cell_length_b                   10.5017(3)
_cell_length_c                   13.1503(4)
_cell_measurement_reflns_used    10240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.2
_cell_volume                     1176.52(7)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2010)'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2010)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type
;
Agilent Technologies SuperNova (Dual, Cu at zero) diffractometer with an Atlas
detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15704
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.8820
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Agilent Technologies, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.2766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                4728
_reflns_number_total             5168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5461.cif
_cod_data_source_block           I
_cod_original_cell_volume        1176.52(6)
_cod_database_code               2228979
_cod_database_fobs_code          2228979