<i>N</i>-(3,5-Dimethylpyrazol-1-ylmethyl)pyridin-2-ylamine
Benchat, Nour-Eddine; El Kadiri, Sghir; Fontrodona, Xavier; Bardaji, Eduard; El Bali, Brahim; Acta Crystallographica Section E 63 (2007) o4519–o4519; doi:10.1107/S1600536807039906

data_2216467
_publ_section_title
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 <i>N</i>-(3,5-Dimethylpyrazol-1-ylmethyl)pyridin-2-ylamine
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_journal_coeditor_code           HB2504
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4519
_journal_page_last               o4519
_journal_paper_doi               10.1107/S1600536807039906
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H14 N4'
_chemical_formula_moiety         'C11 H14 N4'
_chemical_formula_sum            'C11 H14 N4'
_chemical_formula_weight         202.26
_chemical_name_systematic
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N-(3,5-Dimethylpyrazol-1-ylmethyl)pyridin-2-ylamine
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.283(3)
_cell_angle_beta                 89.506(3)
_cell_angle_gamma                61.056(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4299(13)
_cell_length_b                   8.5720(14)
_cell_length_c                   9.1803(15)
_cell_measurement_temperature    300(2)
_cell_volume                     536.77(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8403
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0764P)^2^+0.0625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                2265
_reflns_number_total             2614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2504.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
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_cod_database_code               2216467
_cod_database_fobs_code          2216467