[(4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]bis[<i>N</i>-(thiophen-2-ylmethylidene)methanamine]
Jiang, Yan; Bian, Jing; Sun, Xiaoqiang; Acta Crystallographica Section E 68 (2012) o430–; doi:10.1107/S1600536812001298

data_2233442
_publ_section_title
;
 [(4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]bis[<i>N</i>-(thiophen-2-ylmethylidene)methanamine]
;
_journal_coeditor_code           FK2048
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o430
_journal_paper_doi               10.1107/S1600536812001298
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H20 N2 O2 S2'
_chemical_formula_moiety         'C17 H20 N2 O2 S2'
_chemical_formula_sum            'C17 H20 N2 O2 S2'
_chemical_formula_weight         348.47
_chemical_name_systematic
;
[(4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]bis[<i>N</i>-
(thiophen-2-ylmethylidene)methanamine]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.339(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.475(2)
_cell_length_b                   7.4792(15)
_cell_length_c                   11.533(2)
_cell_measurement_reflns_used    1762
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.58
_cell_volume                     902.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5249
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.182
_refine_ls_abs_structure_details 'Flack (1983), <b>1322 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2575
_reflns_number_total             3140
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233442
_cod_database_fobs_code          2233442