Crystal structure of 2,4-diamino-7-(hydroxymethyl)pteridin-1-ium nitrate
Sivajeyanthi, Palaniyappan; Balasubramani, Kasthuri; Jeevaraj, Muthaiah; Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Acta Crystallographica Section E 71 (2015) o376–o377; doi:10.1107/S2056989015008397

data_2240681
_publ_section_title
;
 Crystal structure of 2,4-diamino-7-(hydroxymethyl)pteridin-1-ium nitrate
;
_journal_coeditor_code           SU5127
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o376
_journal_page_last               o377
_journal_paper_doi               10.1107/S2056989015008397
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H9 N6 O +, N O3 -'
_chemical_formula_moiety         'C7 H9 N6 O +, N O3 -'
_chemical_formula_sum            'C7 H9 N7 O4'
_chemical_formula_weight         255.21
_chemical_name_systematic
;
2,4-Diamino-7-(hydroxymethyl)pteridin-1-ium nitrate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4060(17)
_cell_length_b                   14.960(6)
_cell_length_c                   10.867(3)
_cell_measurement_reflns_used    1083
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.72
_cell_volume                     1041.4(6)
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2866
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.094
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0382P)^2^+0.1935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                720
_reflns_number_total             862
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5127sup1.cif
_cod_data_source_block           I
_cod_database_code               2240681
_cod_database_fobs_code 2240681