5-Amino-4-(benzotriazol-1-ylmethyl)-1-phenyl-3-<i>tert</i>-butylpyrazole
Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Rengifo, Emerson; Abonia, Rodrigo; Acta Crystallographica Section E 58 (2002) o53–o54; doi:10.1107/S1600536801020670

data_2200919
_publ_section_title
;
 5-Amino-4-(benzotriazol-1-ylmethyl)-1-phenyl-3-<i>tert</i>-butylpyrazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o53
_journal_page_last               o54
_journal_paper_doi               10.1107/S1600536801020670
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H22 N6'
_chemical_formula_moiety         'C20 H22 N6'
_chemical_formula_sum            'C20 H22 N6'
_chemical_formula_weight         346.44
_chemical_melting_point          397
_chemical_name_systematic
;
5-Amino-4-(benzotriazol-1-ylmethyl)-1-phenyl-3-tert-butylpyrazole
;
_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                 108.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.465(3)
_cell_length_b                   15.135(3)
_cell_length_c                   9.1558(18)
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.13
_cell_volume                     1765.7(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and  PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .984
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .077
_diffrn_reflns_av_sigmaI/netI    .1430
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10902
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .082
_exptl_absorpt_correction_T_max  .9919
_exptl_absorpt_correction_T_min  .9878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .268
_refine_diff_density_min         -.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      .948
_refine_ls_R_factor_all          .1414
_refine_ls_R_factor_gt           .0614
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0599P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1229
_refine_ls_wR_factor_ref         .1502
_reflns_number_gt                2136
_reflns_number_total             4002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6114.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '397K' was changed to '397' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '397K' was changed to '397' - the
value should be numeric and without a unit
designator.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        1765.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200919
_cod_database_fobs_code          2200919