[4-(2,3-Dichlorophenyl)piperazin-1-yl][2-(2-methoxyphenylsulfanyl)phenyl]methanone
Chu, Ji-Cheng; Shang, Zhen-Hua; Zhou, Xue-Qin; Liu, Dong-Zhi; Acta Crystallographica Section E 62 (2006) o1042–o1043; doi:10.1107/S1600536806004739

data_2208319
_publ_section_title
'[4-(2,3-Dichlorophenyl)piperazin-1-yl][2-(2-methoxyphenylsulfanyl)phenyl]methanone'
_journal_coeditor_code           FL6211
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1042
_journal_page_last               o1043
_journal_paper_doi               10.1107/S1600536806004739
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H22 Cl2 N2 O2 S'
_chemical_formula_moiety         'C24 H22 Cl2 N2 O2 S'
_chemical_formula_sum            'C24 H22 Cl2 N2 O2 S'
_chemical_formula_weight         473.40
_chemical_name_systematic
;
[4-(2,3-Dichlorophenyl)piperazin-1-yl][2-(2-
methoxyphenylsulfanyl)phenyl]methanone
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.344(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.034(3)
_cell_length_b                   7.6898(14)
_cell_length_c                   17.229(3)
_cell_measurement_reflns_used    2087
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.42
_cell_volume                     2226.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12169
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.041P)^2^+0.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2529
_reflns_number_total             4587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6211.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        2226.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208319
_cod_database_fobs_code          2208319