5-Chloromethyl-1,3-dimethyl-1<i>H</i>-pyrazole
Yang, Guiqiu; Xu, Hongcai; Yang, Huibin; Yu, Haibo; Acta Crystallographica Section E 66 (2010) o3006–; doi:10.1107/S1600536810042844

data_2227554
_publ_section_title
;
 5-Chloromethyl-1,3-dimethyl-1<i>H</i>-pyrazole
;
_journal_coeditor_code           HB5664
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3006
_journal_paper_doi               10.1107/S1600536810042844
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H9 Cl N2'
_chemical_formula_moiety         'C6 H9 Cl N2'
_chemical_formula_sum            'C6 H9 Cl N2'
_chemical_formula_weight         144.60
_chemical_melting_point_gt       361
_chemical_melting_point_lt       364
_chemical_name_systematic
;
5-Chloromethyl-1,3-dimethyl-1<i>H</i>-pyrazole
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.3830(10)
_cell_angle_beta                 77.563(2)
_cell_angle_gamma                85.725(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5210(7)
_cell_length_b                   7.3111(7)
_cell_length_c                   7.9854(8)
_cell_measurement_reflns_used    1109
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.61
_cell_volume                     370.71(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1906
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.305
_refine_ls_extinction_coef       0.43(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0513P)^2^+0.1537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                1135
_reflns_number_total             1304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5664.cif
_cod_data_source_block           I
_cod_original_cell_volume        370.71(6)
_cod_database_code               2227554
_cod_database_fobs_code          2227554