Melaminium (2-carboxyethyl)(phenyl)phosphinate monohydrate
Xue, Jun; Zhao, Cui-Cui; Du, Zi-Yi; Acta Crystallographica Section C 68 (2012) o355–o358; doi:10.1107/S0108270112033392

data_2018652
_publ_section_title
;
 Melaminium (2-carboxyethyl)(phenyl)phosphinate monohydrate
;
_journal_coeditor_code           SF3176
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o355
_journal_page_last               o358
_journal_paper_doi               10.1107/S0108270112033392
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C3 H7 N6 +, C9 H10 O4 P -, H2 O'
_chemical_formula_moiety         'C3 H7 N6 +, C9 H10 O4 P -, H2 O'
_chemical_formula_sum            'C12 H19 N6 O5 P'
_chemical_formula_weight         358.30
_chemical_name_common
;
Melaminium (2-carboxyethyl)(phenyl)phosphinate monohydrate
;
_chemical_name_systematic
;
2,4,6-Triamino-1,3,5-triazin-1-ium
(2-carboxyethyl)(phenyl)phosphinate monohydrate
;
_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                105.3880(10)
_cell_angle_beta                 91.3480(10)
_cell_angle_gamma                92.6040(10)
_cell_formula_units_Z            4
_cell_length_a                   7.22800(10)
_cell_length_b                   12.4251(2)
_cell_length_c                   18.9837(3)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      3.29
_cell_volume                     1640.96(4)
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14192
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0560P)^2^+0.0025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                4783
_reflns_number_total             6378
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sf3176.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H19 N6 O5 P1'
_cod_database_code               2018652
_cod_database_fobs_code          2018652