6-Fluoro-1,3,4-triphenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline benzene hemisolvate
Szlachcic, Paweł; Stadnicka, Katarzyna; Acta Crystallographica Section E 66 (2010) o575–; doi:10.1107/S1600536810004496

data_2225242
_publ_section_title
;
 6-Fluoro-1,3,4-triphenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline
 benzene hemisolvate
;
_journal_coeditor_code           GK2254
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o575
_journal_paper_doi               10.1107/S1600536810004496
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H18 F N3, 0.5C6 H6'
_chemical_formula_moiety         'C28 H18 F N3, 0.5C6 H6'
_chemical_formula_sum            'C31 H21 F N3'
_chemical_formula_weight         454.51
_chemical_melting_point_gt       466.5
_chemical_melting_point_lt       468.5
_chemical_name_systematic
;
6-Fluoro-1,3,4-triphenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline benzene
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                 118.559(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2941(4)
_cell_length_b                   9.7419(3)
_cell_length_c                   20.7608(5)
_cell_measurement_pressure       98.6
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2361.58(12)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans at \c = 55 \%'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8615
_diffrn_reflns_reduction_process
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(HKL DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.7420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1366
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                2974
_reflns_number_total             5135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2254.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225242
_cod_database_fobs_code          2225242