Crystal structure of tris(3-methyl-1<i>H</i>-pyrazol-1-yl)methane
Goodman, Margaret A.; Goodman, M. Scott; Nazarenko, Alexander Y.; Patel, Ealin N.; Acta Crystallographica Section E 71 (2015) o816–; doi:10.1107/S2056989015017247

data_2241172
_publ_section_title
;
 Crystal structure of tris(3-methyl-1<i>H</i>-pyrazol-1-yl)methane
;
_journal_coeditor_code           ZL2643
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o816
_journal_paper_doi               10.1107/S2056989015017247
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H16 N6'
_chemical_formula_moiety         'C13 H16 N6'
_chemical_formula_sum            'C13 H16 N6'
_chemical_formula_weight         256.32
_chemical_name_common            tris(3-methylpyrazol-1-yl)methane
_chemical_name_systematic
;
1,1',1''-Methanetriyltris(3-methyl-1<i>H</i>-pyrazole)
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.630(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0881(8)
_cell_length_b                   13.4178(10)
_cell_length_c                   9.0985(6)
_cell_measurement_reflns_used    9433
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.86
_cell_volume                     1371.82(17)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22036
_diffrn_reflns_theta_full        25.733
_diffrn_reflns_theta_max         25.733
_diffrn_reflns_theta_min         2.847
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.292
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0457P)^2^+0.5131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                2171
_reflns_number_total             2612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2643sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1371.82(16)
_cod_database_code               2241172
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              39301
_shelx_res_checksum              54387
_cod_database_fobs_code 2241172