Bis{4-[(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)selanyl]-3,5-dimethyl-1<i>H</i>-pyrazol-2-ium} chloride monohydrate
Seredyuk, Maksym; Pavlenko, Vadim A.; Znovjyak, Kateryna O.; Gumienna-Kontecka, Elzbieta; Penkova, Larysa; Acta Crystallographica Section E 68 (2012) o2068–; doi:10.1107/S1600536812025640

data_2235591
_publ_section_title
;
 Bis{4-[(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)selanyl]-3,5-dimethyl-1<i>H</i>-pyrazol-2-ium}
 chloride monohydrate
;
_journal_coeditor_code           RK2354
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2068
_journal_paper_doi               10.1107/S1600536812025640
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C10 H15 N4 Se +, Cl -, H O -'
_chemical_formula_moiety         '2(C10 H15 N4 Se +), Cl -, O H -'
_chemical_formula_sum            'C20 H31 Cl N8 O Se2'
_chemical_formula_weight         592.90
_chemical_name_systematic
;
Bis{4-[(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)selanyl]-3,5-dimethyl-
1<i>H</i>-pyrazol-2-ium} chloride monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.448(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.805(2)
_cell_length_b                   8.8154(8)
_cell_length_c                   16.7462(15)
_cell_measurement_reflns_used    3236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.29
_cell_volume                     2523.4(5)
_computing_cell_refinement       '<i>SAINT</i>    (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i>    (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i>    (Bruker, 2009)'
_computing_molecular_graphics    '<i>DIAMOND</i>  (Brandenburg, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2004</i>  (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device
'62mm\\times62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  0.6980
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.719
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2211
_reflns_number_total             2926
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2354.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235591
_cod_database_fobs_code          2235591