4-Nitrophenol–2,4,6-triamino-1,3,5-triazine–water (2/1/1)
Kanagathara, N.; Chakkaravarthi, G.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.; Acta Crystallographica Section E 68 (2012) o2286–; doi:10.1107/S1600536812029066

data_2235550
_publ_section_title
;
 4-Nitrophenol--2,4,6-triamino-1,3,5-triazine--water (2/1/1)
;
_journal_coeditor_code           LH5493
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2286
_journal_paper_doi               10.1107/S1600536812029066
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C6 H5 N O3, C3 H6 N6, H2 O'
_chemical_formula_moiety         '2(C6 H5 N O3), C3 H6 N6, H2 O'
_chemical_formula_sum            'C15 H18 N8 O7'
_chemical_formula_weight         422.37
_chemical_name_systematic
;
4-Nitrophenol--2,4,6-triamino-1,3,5-triazine--water (2/1/1)
;
_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                68.256(5)
_cell_angle_beta                 88.772(6)
_cell_angle_gamma                76.604(5)
_cell_formula_units_Z            2
_cell_length_a                   7.123(5)
_cell_length_b                   10.577(4)
_cell_length_c                   13.680(5)
_cell_measurement_reflns_used    21610
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.1
_cell_volume                     928.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f '
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21610
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0598P)^2^+0.1276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4164
_reflns_number_total             5696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5493.cif
_cod_data_source_block           I
_cod_database_code               2235550
_cod_database_fobs_code          2235550