(1<i>Z</i>,2<i>Z</i>)-1,2-Bis(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazine
Nakano, Taku; Kakuda, Hiroko; Mori, Yoshihiro; Shiro, Motoo; Acta Crystallographica Section C 62 (2006) o331–o332; doi:10.1107/S0108270106014223

data_2015339
_publ_section_title
(1<i>Z</i>,2<i>Z</i>)-1,2-Bis(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazine
_journal_coeditor_code           AV3007
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o331
_journal_page_last               o332
_journal_paper_doi               10.1107/S0108270106014223
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H14 N4 S2'
_chemical_formula_moiety         'C16 H14 N4 S2'
_chemical_formula_sum            'C16 H14 N4 S2'
_chemical_formula_weight         326.43
_chemical_melting_point          '500-503 (sublimes)'
_chemical_name_common
;
3-methyl-2-benzothiazolinone azine
;
_chemical_name_systematic
;
(1Z,2Z)-1,2-Bis(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazine
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.235(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.0038(17)
_cell_length_b                   5.8679(7)
_cell_length_c                   15.9529(18)
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    93.0(10)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      5.7
_cell_volume                     1452.1(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2005)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7214
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details 'Flack (1983), with 1044 Friedel pairs'
_refine_ls_abs_structure_Flack   0.41(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2506
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0356P)^2^+2.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2352
_reflns_number_total             2506
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            av3007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2015339
_cod_database_fobs_code          2015339