2,6-Diamino-4-phenyltriazinium chloride monohydrate
Sheshmani, Shabnam; Ghadermazi, Mohammad; Aghabozorg, Hossein; Nakhjavan, Bahar; Acta Crystallographica Section E 62 (2006) o4681–o4682; doi:10.1107/S1600536806038475

data_2210660
_publ_section_title
;
 2,6-Diamino-4-phenyltriazinium chloride monohydrate
;
_journal_coeditor_code           HK2125
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4681
_journal_page_last               o4682
_journal_paper_doi               10.1107/S1600536806038475
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H10 N5 +, Cl -, H2 O'
_chemical_formula_moiety         'C9 H10 N5 +, Cl -, H2 O'
_chemical_formula_sum            'C9 H12 Cl N5 O'
_chemical_formula_weight         241.69
_chemical_name_systematic
;
2,6-Diamino-4-phenyltriazinium chloride monohydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 93.486(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.4122(9)
_cell_length_b                   5.0193(5)
_cell_length_c                   26.333(3)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1109.8(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker SMART 1000 CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8092
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0367
_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^)+(0.01P)^2^+0.65P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                1847
_reflns_number_total             2414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2125.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210660
_cod_database_fobs_code          2210660