4-Chloro-2-[(4-phenylthiazol-2-yl)hydrazonomethyl]phenol: a polymorph with <i>Z</i>' = 2
Cemile Daĝ; Hümeyra Paşaoĝlu; Çiĝdem Yüksektepe; Alaaddin Cukurovali; Ebru Murat; Acta Crystallographica Section E 62 (2006) o5365–o5366; doi:10.1107/S1600536806045028

data_2211410
_publ_section_title
;
 4-Chloro-2-[(4-phenylthiazol-2-yl)hydrazonomethyl]phenol: a polymorph
 with <i>Z</i>' = 2
;
_journal_coeditor_code           HB2155
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5365
_journal_page_last               o5366
_journal_paper_doi               10.1107/S1600536806045028
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H12 Cl N3 O S'
_chemical_formula_moiety         'C16 H12 Cl N3 O S'
_chemical_formula_sum            'C16 H12 Cl N3 O S'
_chemical_formula_weight         329.80
_chemical_name_systematic
;
4-Chloro-2-[(4-phenylthiazol-2-yl)hydrazonomethyl]phenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.144(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.8757(4)
_cell_length_b                   8.2302(5)
_cell_length_c                   34.9645(13)
_cell_measurement_reflns_used    35261
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1.19
_cell_volume                     3070.6(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            36136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.703
_refine_ls_extinction_coef       0.0204(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3603
_reflns_number_total             5398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2155.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211410
_cod_database_fobs_code          2211410