3,5-Di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-4-carbonitrile
Zhao, Ningfeng; Akwataghibe, Kelechi; Pompilius, Arielle; Shelly, Everett; IUCrData 1 (2016) x160673–; doi:10.1107/S2414314616006738

data_1543169
_publ_section_title
;
 3,5-Di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-4-carbonitrile
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160673
_journal_paper_doi               10.1107/S2414314616006738
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H19 N3'
_chemical_formula_moiety         'C12 H19 N3'
_chemical_formula_sum            'C12 H19 N3'
_chemical_formula_weight         205.30
_chemical_name_systematic
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3,5-Di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-4-carbonitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.0650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5993(3)
_cell_length_b                   9.7641(3)
_cell_length_c                   12.4435(4)
_cell_measurement_reflns_used    7895
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.248
_cell_measurement_theta_min      4.413
_cell_volume                     1217.17(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Platinum135'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Multilayer Mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11126
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         4.413
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.3200
_exptl_absorpt_correction_T_min  0.2109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       Block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.4223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2037
_reflns_number_total             2183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4036sup1.cif
_cod_data_source_block           I
_cod_database_code               1543169
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              1320
_shelx_res_checksum              39041
_cod_database_fobs_code 1543169