Crystal structure of 2-[bis(1<i>H</i>-pyrazol-1-yl)methyl]pyridine
Son, Kyung-sun; Park, Jong-Eun; Kim, Daeyoung; Kang, Sung Kwon; Acta Crystallographica Section E 71 (2015) o567–; doi:10.1107/S2056989015013195

data_2240928
_publ_section_title
;
 Crystal structure of 2-[bis(1<i>H</i>-pyrazol-1-yl)methyl]pyridine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o567
_journal_paper_doi               10.1107/S2056989015013195
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H11 N5'
_chemical_formula_moiety         'C12 H11 N5'
_chemical_formula_sum            'C12 H11 N5'
_chemical_formula_weight         225.26
_chemical_name_systematic
;
2-[Bis(1<i>H</i>-pyrazol-1-yl)methyl]pyridine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.539(2)
_cell_angle_beta                 106.123(4)
_cell_angle_gamma                105.510(5)
_cell_formula_units_Z            2
_cell_length_a                   7.5723(3)
_cell_length_b                   8.6376(3)
_cell_length_c                   9.7354(5)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      2.23
_cell_volume                     574.73(5)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
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SAINT (Bruker, 2002)
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_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
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publCIF (Westrip,2010)
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_computing_structure_refinement
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SHELXL2013 (Sheldrick, 2015)
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_computing_structure_solution
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SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_limit_h_max       10
_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       -12
_diffrn_reflns_number            18045
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         2.233
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       plate
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.260
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0585P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                1813
_reflns_number_total             2870
_reflns_threshold_expression     'I > 2\s(I)'
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