Hydrogen bonding in 1-carbamoylguanidinium methylphosphonate monohydrate
Brauer, David J.; Kottsieper, Konstantin W.; Acta Crystallographica Section C 59 (2003) o244–o246; doi:10.1107/S0108270103005857

data_2013379
_publ_section_title
;
 Hydrogen bonding in 1-carbamoylguanidinium methylphosphonate
 monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o244
_journal_page_last               o246
_journal_paper_doi               10.1107/S0108270103005857
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C2 H7 N4 O 1+, C H4 O3 P 1-, H2 O'
_chemical_formula_moiety         'C2 H7 N4 O 1+, C H4 O3 P 1-, H2 O'
_chemical_formula_sum            'C3 H13 N4 O5 P'
_chemical_formula_weight         216.14
_chemical_name_systematic
;
1-Carbamoylguanidinium methylphosphonate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.440(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9081(18)
_cell_length_b                   6.4458(7)
_cell_length_c                   13.996(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.44
_cell_measurement_theta_min      10.82
_cell_volume                     1000.0(3)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens, 1993)'
_computing_data_reduction        'XDISK Version 4.20.2 (Siemens, 1991)'
_computing_molecular_graphics    'XP, Version 5.03. (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2400
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.9264
_exptl_absorpt_correction_T_min  0.8830
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews, 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.226
_refine_ls_extinction_coef       0.0119(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1467
_reflns_number_total             2293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1047.cif
_cod_data_source_block           I
_cod_original_cell_volume        999.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013379
_cod_database_fobs_code          2013379