1-[2-(2-Thienylcarbonyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium chloride
Chen, Xue-Jun; Tan, Sheng; Shang, Zhen-Hua; Feng, Guang-Bin; Acta Crystallographica Section E 63 (2007) o3285–o3285; doi:10.1107/S1600536807029522

data_2214325
_publ_section_title
;
 1-[2-(2-Thienylcarbonyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
 chloride
;
_journal_coeditor_code           LH2431
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3285
_journal_page_last               o3285
_journal_paper_doi               10.1107/S1600536807029522
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H20 F3 N2 O S +, Cl -'
_chemical_formula_moiety         'C18 H20 F3 N2 O S +, Cl -'
_chemical_formula_sum            'C18 H20 Cl F3 N2 O S'
_chemical_formula_weight         404.89
_chemical_name_systematic
;
1-[2-(2-Thienylcarbonyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
chloride
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.040(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5715(14)
_cell_length_b                   10.4989(14)
_cell_length_c                   34.966(8)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.26
_cell_volume                     3880.8(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            21590
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.9349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7997
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0618
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                3476
_reflns_number_total             7997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2431.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3880.8(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214325
_cod_database_fobs_code          2214325