3,5-Dimethyl-1-(2-pyridylcarbonyl)-5-[(2-pyridylcarbonyl)hydrazino]-2-pyrazoline methanol hemisolvate
Chen, Yuting; Yang, Hua; Li, Dacheng; Wang, Daqi; Acta Crystallographica Section E 64 (2008) o1842–; doi:10.1107/S1600536808027335

data_2219351
_publ_section_title
;3,5-Dimethyl-1-(2-pyridylcarbonyl)-5-[(2-pyridylcarbonyl)hydrazino]-2-pyrazoline
 methanol hemisolvate
;
_journal_coeditor_code           HB2780
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1842
_journal_paper_doi               10.1107/S1600536808027335
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H18 N6 O2, 0.5C H4 O'
_chemical_formula_moiety         'C17 H18 N6 O2, 0.5(C H4 O)'
_chemical_formula_sum            'C17.5 H20 N6 O2.5'
_chemical_formula_weight         354.40
_chemical_name_systematic
;
3,5-Dimethyl-1-(2-pyridylcarbonyl)-5-[(2-pyridylcarbonyl)hydrazino]-2-
pyrazoline methanol hemisolvate
;
_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                78.2210(10)
_cell_angle_beta                 66.4140(10)
_cell_angle_gamma                86.477(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0111(12)
_cell_length_b                   10.6406(17)
_cell_length_c                   10.814(2)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.47
_cell_volume                     930.0(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4781
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0653
_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^)+(0.139P)^2^+0.2337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                2189
_reflns_number_total             3189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2780.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        930.0(2)
_cod_original_formula_sum        'C17.50 H20 N6 O2.50'
_cod_database_code               2219351
_cod_database_fobs_code          2219351