4-(4-Bromophenylhydrazono)-1-(5-bromopyrimidin-2-yl)-3-methyl-2-pyrazolin-5-one
M. Subramanyam; B. Lingappa; A. Thiruvalluvar; R. J. Butcher; Balakrishna Kalluraya; Acta Crystallographica Section E 64 (2008) o362–o362; doi:10.1107/S1600536807067943

data_2217491
_publ_section_title
4-(4-Bromophenylhydrazono)-1-(5-bromopyrimidin-2-yl)-3-methyl-2-pyrazolin-5-one
_journal_coeditor_code           EZ2116
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o362
_journal_page_last               o362
_journal_paper_doi               10.1107/S1600536807067943
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H10 Br2 N6 O'
_chemical_formula_moiety         'C14 H10 Br2 N6 O'
_chemical_formula_structural     'C14 H10 Br2 N6 O'
_chemical_formula_sum            'C14 H10 Br2 N6 O'
_chemical_formula_weight         438.08
_chemical_melting_point          534.0(10)
_chemical_name_common            'pyrimidine derivative'
_chemical_name_systematic
4-(4-Bromophenylhydrazono)-1-(5-bromopyrimidin-2-yl)-3-methyl-2-pyrazolin-5-one
_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                86.532(3)
_cell_angle_beta                 84.218(3)
_cell_angle_gamma                78.747(3)
_cell_formula_units_Z            4
_cell_length_a                   9.1647(3)
_cell_length_b                   12.2833(5)
_cell_length_c                   14.0288(5)
_cell_measurement_reflns_used    5753
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.3983
_cell_measurement_theta_min      4.5616
_cell_volume                     1539.67(10)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         4.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.278
_exptl_absorpt_correction_T_max  0.3196
_exptl_absorpt_correction_T_min  0.2048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0820
_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^)+(0.0029P)^2^+9.1374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                6336
_reflns_number_total             9542
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2116.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_database_code               2217491
_cod_database_fobs_code          2217491