4-Chloroselanyl-3,5-diethyl-1<i>H</i>-pyrazol-2-ium chloride
Seredyuk, Maksym; Znovjyak, Kateryna O.; Sliva, Tetyana Yu.; Haukka, Matti; Fritsky, Igor O.; Acta Crystallographica Section E 67 (2011) o3083–; doi:10.1107/S1600536811043790

data_2232213
_publ_section_title
;
 4-Chloroselanyl-3,5-diethyl-1<i>H</i>-pyrazol-2-ium chloride
;
_journal_coeditor_code           CV5179
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3083
_journal_paper_doi               10.1107/S1600536811043790
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H12 Cl N2 Se +,  Cl -'
_chemical_formula_moiety         'C7 H12 Cl N2 Se +,  Cl -'
_chemical_formula_sum            'C7 H12 Cl2 N2 Se'
_chemical_formula_weight         274.05
_chemical_name_systematic
;
4-Chloroselanyl-3,5-diethyl-1<i>H</i>-pyrazol-2-ium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.025(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1944(6)
_cell_length_b                   19.3719(10)
_cell_length_c                   7.1241(3)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1055.60(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker--Nonius, 2004)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13385
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    4.014
_exptl_absorpt_correction_T_max  0.6992
_exptl_absorpt_correction_T_min  0.3789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+1.0004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                2040
_reflns_number_total             2423
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5179.cif
_cod_data_source_block           I
_cod_original_cell_volume        1055.60(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232213
_cod_database_fobs_code          2232213