Crystal and Molecular Structures of Two 2-Aminothiophene Derivatives
Open; Access; Kubicki, Maciej; Dutkiewicz, Grzegorz; Yathirajan, Hemmige S.; Dawar, Pankaj; Ramesha, Andagar R.; Dayananda, Alaloor S.; Crystals 2 (2012) 1058–1066; doi:10.3390/cryst2031058

data_1508480
_publ_section_title
;
 Crystal and Molecular Structures of Two 2-Aminothiophene Derivatives
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              1058
_journal_page_last               1066
_journal_paper_doi               10.3390/cryst2031058
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C13 H12 Cl N O S'
_chemical_formula_sum            'C13 H12 Cl N O S'
_chemical_formula_weight         265.75
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.643(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6092(8)
_cell_length_b                   10.8355(8)
_cell_length_c                   11.1346(9)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      73.4392
_cell_measurement_theta_min      4.0125
_cell_volume                     1265.45(17)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics
;
XP (Sheldrick, 2008), Mercury (Macrae et al.,2008)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      130(1)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4715
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.59
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0624P)^2^+0.3960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2400
_reflns_number_total             2476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C13H12ClNOS_P21_c_2lt_crystals-02-01058-s001_DC215.cif
_cod_data_source_block           2_chateigner_1508480
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1508480