Racemic 5-(2,4-dichlorophenyl)-3-(2-naphthyl)-1-phenyl-2-pyrazoline dichloromethane 0.25-solvate
Lu, Zhi-Ke; Yu, Jiang-Fan; Huang, Peng-Mian; Acta Crystallographica Section E 62 (2006) o5755–o5756; doi:10.1107/S160053680604877X

data_2211431
_publ_section_title
;
 Racemic 5-(2,4-dichlorophenyl)-3-(2-naphthyl)-1-phenyl-2-pyrazoline
 dichloromethane 0.25-solvate
;
_journal_coeditor_code           HB2203
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5755
_journal_page_last               o5756
_journal_paper_doi               10.1107/S160053680604877X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C25 H18 Cl2 N2, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C25.25 H18.5 Cl2.5 N2'
_chemical_formula_weight         438.55
_chemical_melting_point          382-38
_chemical_name_systematic
;
(dl)-5-(2,4-dichlorophenyl)-3-(2-naphthyl)-1-phenyl-2-pyrazoline
dicholromethane 0.25-solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.656(5)
_cell_angle_beta                 86.978(5)
_cell_angle_gamma                88.595(6)
_cell_formula_units_Z            4
_cell_length_a                   11.171(3)
_cell_length_b                   13.464(4)
_cell_length_c                   15.414(4)
_cell_measurement_reflns_used    2022
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.36
_cell_volume                     2170.7(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART1000 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11102
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.304
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7622
_refine_ls_number_restraints     21
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_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0554P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                3525
_reflns_number_total             7622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2203.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        2170.7(11)
_cod_database_code               2211431
_cod_database_fobs_code          2211431