3,4,7-Trimethyl-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin-5-ium thiocyanate
Abdel-Aziz, Hatem A.; Bari, Ahmed; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o3344–; doi:10.1107/S160053681004883X

data_2228241
_publ_section_title
;
 3,4,7-Trimethyl-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin-5-ium
 thiocyanate
;
_journal_coeditor_code           BT5414
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3344
_journal_paper_doi               10.1107/S160053681004883X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H17 N4 +, N C S -'
_chemical_formula_moiety         'C15 H17 N4 +, C N S -'
_chemical_formula_sum            'C16 H17 N5 S'
_chemical_formula_weight         311.41
_chemical_name_systematic
;
3,4,7-Trimethyl-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin-
5-ium thiocyanate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.121(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2445(5)
_cell_length_b                   7.3341(2)
_cell_length_c                   24.2396(8)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.2
_cell_volume                     3115.89(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent Technologies, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent Technologies, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       \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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7809
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent Technologies, 2010)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+3.0958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                2968
_reflns_number_total             3491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5414.cif
_cod_data_source_block           I
_cod_original_cell_volume        3115.89(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228241
_cod_database_fobs_code          2228241