(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)trimethylsilane
Böhme, Uwe; Bitto, Florian; IUCrData 5 (2020) x201444–; doi:10.1107/S2414314620014443

data_1559484
_publ_contact_author
;Uwe B\"ohme
 Institut f\"ur Anorganische Chemie
 Technische Universit\"at Bergakademie Freiberg
 Leipziger Str. 29
 09599 Freiberg
 Germany
;
_publ_section_title
;
 (3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)trimethylsilane
;
_journal_coeditor_code           SJ4215
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x201444
_journal_paper_doi               10.1107/S2414314620014443
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C8 H16 N2 Si'
_chemical_formula_moiety         'C8 H16 N2 Si'
_chemical_formula_sum            'C8 H16 N2 Si'
_chemical_formula_weight         168.32
_chemical_melting_point          260
_chemical_name_systematic
;
(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)trimethylsilane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1056(3)
_cell_length_b                   10.8114(7)
_cell_length_c                   15.5867(9)
_cell_measurement_reflns_used    32385
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.29
_cell_volume                     1028.88(10)
_computing_cell_refinement
;
X-AREA (Stoe, 2009)
;
_computing_data_collection
;
X-AREA (Stoe, 2009)
;
_computing_data_reduction
;
X-RED (Stoe, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8249
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.293
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED; Stoe, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       Capillary
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.154
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 896 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_extinction_coef       0.038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015
;
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0384P)^2^+0.1226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                2258
_reflns_number_total             2346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4215sup1.cif
_cod_data_source_block           I
_cod_database_code               1559484
_cod_database_fobs_code          1559484
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              60539
_shelx_res_checksum              84002