4-{[6-(4,4'-Bipyridin-1-ium-1-yl)-2-(4-carboxyanilino)-1,3,5-triazin-2-yl]amino}benzoate monohydrate
Jie Chen; Yuzhong Ruan; Acta Crystallographica Section E 63 (2007) o3937–o3937; doi:10.1107/S1600536807041943

data_2215556
_publ_section_title
;4-{[6-(4,4'-Bipyridin-1-ium-1-yl)-2-(4-carboxyanilino)-1,3,5-triazin-2-yl]amino}benzoate
 monohydrate
;
_journal_coeditor_code           IM2030
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3937
_journal_page_last               o3937
_journal_paper_doi               10.1107/S1600536807041943
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H19 N7 O4 , H2 O'
_chemical_formula_moiety         'C27 H19 N7 O4 , H2 O'
_chemical_formula_sum            'C27 H21 N7 O5'
_chemical_formula_weight         523.51
_chemical_name_systematic
;
4-{[6-(4,4'-Bipyridin-1-ium-1-yl)-2-(4-carboxyanilino)-1,3,5-triazin-
2-yl]amino}benzoate 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           SHELXL97
_cell_angle_alpha                97.527(3)
_cell_angle_beta                 98.781(6)
_cell_angle_gamma                101.555(6)
_cell_formula_units_Z            2
_cell_length_a                   9.500(5)
_cell_length_b                   9.523(5)
_cell_length_c                   13.669(7)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0585
_cell_volume                     1180.6(11)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2000)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2000)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2000)
;
_computing_molecular_graphics
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2000)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130.1500
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9219
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SPHERE in CrystalStructure; Molecular Structure
Corporation & Rigaku, 2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.7800
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0989P)^2^+0.007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                3866
_reflns_number_total             5350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2030.cif
_cod_data_source_block           I
_cod_original_cell_volume        1181.0(10)
_cod_database_code               2215556
_cod_database_fobs_code          2215556