Trispyrazol-1-ylmethane
Kerscher, Tobias; Pust, Philipp; Betz, Richard; Klüfers, Peter; Mayer, Peter; Acta Crystallographica Section E 65 (2009) o108–; doi:10.1107/S1600536808041767

data_2220430
_publ_section_title
;
 Trispyrazol-1-ylmethane
;
_journal_coeditor_code           BT2828
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o108
_journal_paper_doi               10.1107/S1600536808041767
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H10 N6'
_chemical_formula_moiety         'C10 H10 N6'
_chemical_formula_sum            'C10 H10 N6'
_chemical_formula_weight         214.24
_chemical_name_common            Tris(pyrazolyl)-methane
_chemical_name_systematic
;
Tripyrazol-1-ylmethane
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.292(8)
_cell_angle_beta                 100.023(9)
_cell_angle_gamma                107.045(9)
_cell_formula_units_Z            2
_cell_length_a                   7.7216(9)
_cell_length_b                   7.8946(6)
_cell_length_c                   9.4143(10)
_cell_measurement_reflns_used    1494
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.2460
_cell_measurement_theta_min      3.9197
_cell_volume                     526.36(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4340
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0365
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                1054
_reflns_number_total             2117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2828.cif
_cod_data_source_block           I
_cod_database_code               2220430
_cod_database_fobs_code          2220430