6-[(4-Hydroxyphenyl)diazenyl]-1,10-phenanthrolin-1-ium chloride monohydrate
Hazeen, Akram; Zhang, Yan; Mao, Minchong; Wheeler, Kraig A.; McGuire, Mark E.; Acta Crystallographica Section E 67 (2011) o3151–; doi:10.1107/S1600536811044941

data_2232812
_publ_section_title
;
 6-[(4-Hydroxyphenyl)diazenyl]-1,10-phenanthrolin-1-ium chloride
 monohydrate
;
_journal_coeditor_code           JJ2106
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3151
_journal_paper_doi               10.1107/S1600536811044941
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H13 N4 O +, Cl -, H2 O'
_chemical_formula_moiety         'C18 H13 N4 O +, Cl -, H2 O'
_chemical_formula_sum            'C18 H15 Cl N4 O2'
_chemical_formula_weight         354.79
_chemical_name_systematic
;
6-[(4-Hydroxyphenyl)diazenyl]-1,10-phenanthrolin-1-ium chloride monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                78.535(3)
_cell_angle_beta                 80.379(3)
_cell_angle_gamma                78.212(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6732(4)
_cell_length_b                   7.7894(4)
_cell_length_c                   14.1225(7)
_cell_measurement_reflns_used    4384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.739
_cell_measurement_theta_min      3.221
_cell_volume                     802.73(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15401
_diffrn_reflns_theta_full        67.42
_diffrn_reflns_theta_max         67.42
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0805P)^2^+0.1676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                2407
_reflns_number_total             2806
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2106.cif
_cod_data_source_block           I
_cod_database_code               2232812
_cod_database_fobs_code          2232812