4-[5'-Oxo-1',3'-diphenyl-4'-(<i>p</i>-tolylmethyl)]-1,3-diphenyl-4-(<i>p</i>-tolylmethyl)pyrazol-5-one: Product of a Reductive Dimerization Reaction
Bruno, G.; Grassi, G.; Nicoló, F.; Risitano, F.; Scopelliti, R.; Acta Crystallographica Section C 52 (1996) 3129–3131; doi:10.1107/S010827019600916X

data_2005807
_publ_section_title
;4-[5'-Oxo-1',3'-diphenyl-4'-(<i>p</i>-tolylmethyl)]-1,3-diphenyl-4-(<i>p</i>-tolylmethyl)pyrazol-5-one:
 Product of a Reductive Dimerization Reaction
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3129
_journal_page_last               3131
_journal_paper_doi               10.1107/S010827019600916X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C46 H38 N4 O2'
_chemical_formula_sum            'C46 H38 N4 O2'
_chemical_formula_weight         678.832
_chemical_name_systematic
;
4-(5'-oxo-3'-phenylpyrazonyl)-3-phenylpyrazol-5-ones
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 95.10(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.420(1)
_cell_length_b                   20.130(3)
_cell_length_c                   18.887(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     3567.3(9)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1992)'
_computing_molecular_graphics    'XPW (Siemens, 1989)'
_computing_publication_material  'SHELXTL-Plus and PARST (nardelli, 1995)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens R3m/v diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'hight-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8293
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0781
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    none
_exptl_crystal_description       'almost cubic'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.00059(15)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_hydrogen_treatment    'H atoms riding, with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0618
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00052F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0716
_reflns_number_observed          2107
_reflns_number_total             6309
_reflns_observed_criterion       'F > 7\s(F)'
_cod_data_source_file            na1248.cif
_cod_data_source_block           gras3
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00052F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.00052F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_database_code               2005807