Bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide methanol hemisolvate
Seredyuk, Maksym; Sharkina, Natalia O.; Gumienna-Kontecka, Elzbieta; Kapshuk, Anatoly A.; Acta Crystallographica Section E 70 (2014) o127–o128; doi:10.1107/S1600536813034624

data_2239067
_publ_section_title
;
 Bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide methanol
 hemisolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o127
_journal_page_last               o128
_journal_paper_doi               10.1107/S1600536813034624
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C18 H16 N6 Se, C H4 O'
_chemical_formula_moiety         'C18 H16 N6 Se, 0.5(C H4 O)'
_chemical_formula_sum            'C18.5 H18 N6 O0.5 Se'
_chemical_formula_weight         411.35
_chemical_name_systematic
;
Bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide methanol
hemisolvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.386(5)
_cell_length_b                   10.784(2)
_cell_length_c                   15.139(3)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.60
_cell_volume                     3495.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.812
_refine_ls_abs_structure_details 'Flack (1983), 3629 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.018(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                6581
_reflns_number_total             7632
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5749sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2239067
_cod_database_fobs_code          2239067