4-(4,5-Dihydro-1<i>H</i>-benzo[<i>g</i>]indazol-3-yl)pyridinium chloride dihydrate
Yang, Luan-Fang; Hou, Hong-Bo; Liu, Yi-Ming; Acta Crystallographica Section E 68 (2012) o2366–; doi:10.1107/S160053681203019X

data_2235966
_publ_section_title
;
 4-(4,5-Dihydro-1<i>H</i>-benzo[<i>g</i>]indazol-3-yl)pyridinium chloride
 dihydrate
;
_journal_coeditor_code           RZ2781
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2366
_journal_paper_doi               10.1107/S160053681203019X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H14 N3 + , Cl - , 2H2 O'
_chemical_formula_moiety         'C16 H14 N3 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C16 H18 Cl N3 O2'
_chemical_formula_weight         319.78
_chemical_name_systematic
;
4-(4,5-Dihydro-1<i>H</i>-benzo[<i>g</i>]indazol-3-yl)pyridinium
chloride dihydrate
;
_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           SHELXL97
_cell_angle_alpha                93.846(3)
_cell_angle_beta                 96.883(3)
_cell_angle_gamma                93.490(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7977(5)
_cell_length_b                   9.4406(7)
_cell_length_c                   12.2691(9)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.68
_cell_volume                     778.04(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8076
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.68
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0498P)^2^+0.5403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                2185
_reflns_number_total             2710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2781.cif
_cod_data_source_block           I
_cod_database_code               2235966
_cod_database_fobs_code          2235966