2,6-Diamino-4-chloropyrimidine–succinic acid (2/1)
Chakkarapani, Nandhini; Murugan, Suganya; Ibrahim, Abdul Razak; Kavitha, Savaridasan Jose; Hemamalini, Madhukar; Rajakannan, Venkatachalam; IUCrData 5 (2020) x201239–; doi:10.1107/S2414314620012390

data_1559092
_publ_section_title
;
 2,6-Diamino-4-chloropyrimidine--succinic acid (2/1)
;
_journal_coeditor_code           HB4365
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201239
_journal_paper_doi               10.1107/S2414314620012390
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '2C4 H5 Cl N4, C4 H6 O4'
_chemical_formula_moiety         '2(C4 H5 Cl N4), C4 H6 O4'
_chemical_formula_sum            'C12 H16 Cl2 N8 O4'
_chemical_formula_weight         407.23
_chemical_name_systematic
;
2,6-Diamino-4-chloropyrimidine--succinic acid (2/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.603(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2096(14)
_cell_length_b                   4.9765(5)
_cell_length_c                   13.5673(14)
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.62
_cell_volume                     881.85(16)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD '
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15031
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.185
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.3195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                2102
_reflns_number_total             2599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4365sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559092
_cod_database_fobs_code          1559092
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              20361
_shelx_res_checksum              9436