(<i>Z</i>)-<i>N</i>-{3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
Li, Yue-Ming; Li, Jian-Ye; Wang, Qian; Hao, Ai-You; Sun, Tao; Acta Crystallographica Section E 67 (2011) o3303–; doi:10.1107/S1600536811047404

data_2232837
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-{3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
;
_journal_coeditor_code           LH5358
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3303
_journal_paper_doi               10.1107/S1600536811047404
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H7 Cl N4 S2'
_chemical_formula_moiety         'C8 H7 Cl N4 S2'
_chemical_formula_sum            'C8 H7 Cl N4 S2'
_chemical_formula_weight         258.75
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-{3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidin-2-
ylidene}cyanamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.433(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6331(12)
_cell_length_b                   11.2657(14)
_cell_length_c                   10.7675(13)
_cell_measurement_reflns_used    3349
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.73
_cell_volume                     1080.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w 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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6191
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.9324
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0632P)^2^+0.5077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2075
_reflns_number_total             2440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5358.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232837
_cod_database_fobs_code          2232837