2,6-Bis(3,4,5-trimethylpyrazol-1-ylmethyl)pyridine
Giuseppe Agrifoglio; Arquímedes R. Karam; Edgar L. Catarí; Teresa González; Reinaldo Atencio; Acta Crystallographica Section E 61 (2005) o2613–o2616; doi:10.1107/S1600536805022427

data_2206531
_publ_section_title
;
 2,6-Bis(3,4,5-trimethylpyrazol-1-ylmethyl)pyridine
;
_journal_coeditor_code           RZ6100
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2613
_journal_page_last               o2616
_journal_paper_doi               10.1107/S1600536805022427
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H25 N5'
_chemical_formula_moiety         'C19 H25 N5'
_chemical_formula_sum            'C19 H25 N5'
_chemical_formula_weight         323.44
_chemical_name_systematic
;
2,6-Bis(3,4,5-trimethylpyrazol-1-ylmethyl)pyridine
;
_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                 92.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7834(14)
_cell_length_b                   17.953(4)
_cell_length_c                   15.247(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.460
_cell_measurement_theta_min      7.310
_cell_volume                     1855.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software  (Molecular Structure Corporation,
1993)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics    SHELXLTL-NT
_computing_publication_material  SHELXLTL-NT
_computing_structure_refinement  SHELXLTL-NT
_computing_structure_solution    'SHELXLTL-NT (Bruker, 1998)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_sigmaI/netI    0.1403
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3547
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2352
_refine_ls_R_factor_gt           0.0938
_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^)+(0.1343P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                1223
_reflns_number_total             3254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6100.cif
_cod_data_source_block           I
_cod_original_cell_volume        1855.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206531
_cod_database_fobs_code          2206531