7-Chloro-4-(2,5-dichlorophenyl)-1-phenyl-1<i>H</i>-thiochromeno[2,3-<i>b</i>]pyridine-2,5(3<i>H</i>,4<i>H</i>)-dione
Wen, Li-Rong; Ji, Chen; Sun, Ji-Hui; Xie, Huai-Yuan; Acta Crystallographica Section E 64 (2008) o670–; doi:10.1107/S1600536808000573

data_2217965
_publ_section_title
7-Chloro-4-(2,5-dichlorophenyl)-1-phenyl-1<i>H</i>-thiochromeno[2,3-<i>b</i>]pyridine-2,5(3<i>H</i>,4<i>H</i>)-dione
_journal_coeditor_code           NC2085
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o670
_journal_paper_doi               10.1107/S1600536808000573
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C24 H14 Cl3 N O2 S'
_chemical_formula_moiety         'C24 H14 Cl3 N O2 S'
_chemical_formula_sum            'C24 H14 Cl3 N O2 S'
_chemical_formula_weight         486.77
_chemical_name_systematic
;
7-Chloro-4-(2,5-dichlorophenyl)-1-phenyl-1<i>H</i>-
thiochromeno[2,3-<i>b</i>]pyridine-2,5(3<i>H</i>,4<i>H</i>)-dione
;
_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                 95.042(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.624(5)
_cell_length_b                   13.474(5)
_cell_length_c                   11.861(4)
_cell_measurement_reflns_used    2857
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.29
_cell_volume                     2168.9(13)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12228
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1050
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.9088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0479P)^2^+0.2323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2650
_reflns_number_total             4426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2085.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        2168.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217965
_cod_database_fobs_code          2217965