Adipic acid–2,4-diamino-6-(4-methoxyphenyl)-1,3,5-triazine (1/2)
Thanigaimani, Kaliyaperumal; Razak, Ibrahim Abdul; Arshad, Suhana; Jagatheesan, Rathinavel; Santhanaraj, Kulandaisamy Joseph; Acta Crystallographica Section E 68 (2012) o2938–o2939; doi:10.1107/S1600536812038743

data_2236391
_publ_section_title
;
 Adipic acid--2,4-diamino-6-(4-methoxyphenyl)-1,3,5-triazine (1/2)
;
_journal_coeditor_code           IS5192
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2938
_journal_page_last               o2939
_journal_paper_doi               10.1107/S1600536812038743
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C10 H11 N5 O, C6 H10 O4'
_chemical_formula_moiety         '2(C10 H11 N5 O), C6 H10 O4'
_chemical_formula_sum            'C26 H32 N10 O6'
_chemical_formula_weight         580.62
_chemical_name_systematic
;
Adipic acid--2,4-diamino-6-(4-methoxyphenyl)-1,3,5-triazine (1/2)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.9952(9)
_cell_length_b                   7.3104(5)
_cell_length_c                   12.0351(7)
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.44
_cell_measurement_theta_min      2.79
_cell_volume                     1397.05(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13850
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.2639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                4263
_reflns_number_total             4993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5192.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2236391
_cod_database_fobs_code          2236391