Crystal structure of melaminium cyanoacetate monohydrate
Sigdel Regmi, Bhawani; Apblett, Allen; Powell, Douglas; Acta Crystallographica Section E 76 (2020) 1645–1648; doi:10.1107/S2056989020012335

data_2243591
_publ_section_title
;
 Crystal structure of melaminium cyanoacetate monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1645
_journal_page_last               1648
_journal_paper_doi               10.1107/S2056989020012335
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C3 H7 N6 +, C3 H2 N O2 -, H2 O'
_chemical_formula_moiety         'C3 H7 N6 +, C3 H2 N O2 -, H2 O'
_chemical_formula_sum            'C6 H11 N7 O3'
_chemical_formula_weight         229.22
_chemical_name_common
;
Melaminium cyanoacetate monohydrate
;
_chemical_name_systematic
;
2,4,6-Triamino-1,3,5-triazin-1-ium cyanoacetate monohydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.646(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6928(6)
_cell_length_b                   9.3881(13)
_cell_length_c                   22.918(3)
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.34
_cell_volume                     1009.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>CrystalMaker</i> (Palmer, 2014)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12615
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.778
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0640P)^2^+0.3200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                1856
_reflns_number_total             2517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5552sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243591
_cod_database_fobs_code          2243591
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              74061
_shelx_res_checksum              76237