4-{(2,4-Dichlorophenyl)[5-hydroxy-1-phenyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-4yl]methyl}-1-phenyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-5-ol monohydrate
Chang-Sheng Yao; Chen-Xia Yu; Shu-Jiang Tu; Xiang-Shan Wang; Acta Crystallographica Section E 62 (2006) o771–o773; doi:10.1107/S1600536806002339

data_2207948
_publ_section_title
;4-{(2,4-Dichlorophenyl)[5-hydroxy-1-phenyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-4yl]methyl}-1-phenyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-5-ol
 monohydrate
;
_journal_coeditor_code           AC2002
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o771
_journal_page_last               o773
_journal_paper_doi               10.1107/S1600536806002339
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H16 Cl2 F6 N4 O2, H2 O'
_chemical_formula_moiety         'C27 H16 Cl2 F6 N4 O2, H2 O'
_chemical_formula_sum            'C27 H18 Cl2 F6 N4 O3'
_chemical_formula_weight         631.35
_chemical_name_systematic
;
4-{(2,4-Dichlorophenyl)[5-hydroxy-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-
yl)methyl}-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.214(3)
_cell_length_b                   14.821(2)
_cell_length_c                   19.639(3)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.33
_cell_volume                     5592.6(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)T'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1078
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30100
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5733
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+5.8586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2698
_reflns_number_total             5733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac2002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        5592.9(15)
_cod_database_code               2207948