(<i>SR</i>)-5-(2,6-Dichlorophenyl)-3-(2-naphthyl)-1-phenyl-2-pyrazoline trichloromethane hemisolvate
Lu, Zhi-Ke; Xie, Bi-Xia; Huang, Peng-Mian; Acta Crystallographica Section E 63 (2007) o75–o76; doi:10.1107/S1600536806051452

data_2211828
_publ_section_title
;
 (<i>SR</i>)-5-(2,6-Dichlorophenyl)-3-(2-naphthyl)-1-phenyl-2-pyrazoline
 trichloromethane hemisolvate
;
_journal_coeditor_code           HB2221
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o75
_journal_page_last               o76
_journal_paper_doi               10.1107/S1600536806051452
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H18 Cl2 N2, 0.5C H Cl3'
_chemical_formula_moiety         'C25 H18 Cl2 N2, 0.5C H Cl3'
_chemical_formula_sum            'C25.5 H18.5 Cl3.5 N2'
_chemical_formula_weight         477.00
_chemical_melting_point          442.5(5)
_chemical_name_systematic
;
(S)-5-(2,6-Dichlorophenyl)-3-(2-naphthyl)-1-phenyl-2-pyrazoline
trichloromethane hemisolvate
;
_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                 107.910(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.494(3)
_cell_length_b                   10.616(2)
_cell_length_c                   15.573(3)
_cell_measurement_reflns_used    2253
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.36
_cell_volume                     2280.1(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11344
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.7045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2298
_reflns_number_total             4032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2221.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:

'_chemical_melting_point' value '442-443' was changed to '442.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '442-443' was changed to '442.5(5)' -
the average value was taken and precision was
estimated.

'_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211828
_cod_database_fobs_code          2211828