Mixed crystals of 2-carbamoylguanidinium with hydrogen fluorophosphonate and hydrogen phosphite in the ratios 1:0, 0.76(2):0.24(2) and 0.115(7):0.885(7)
Fábry, Jan; Fridrichová, Michaela; Dušek, Michal; Fejfarová, Karla; Krupková, Radmila; Acta Crystallographica Section C 68 (2012) o76–o83; doi:10.1107/S0108270111054114

data_2018395
_publ_section_title
;
 Mixed crystals of 2-carbamoylguanidinium with hydrogen fluorophosphonate
 and hydrogen phosphite in the ratios 1:0, 0.76(2):0.24(2) and
 0.115(7):0.885(7)
;
_journal_coeditor_code           SK3422
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o76
_journal_page_last               o83
_journal_paper_doi               10.1107/S0108270111054114
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C2 H7 N4 O +, 0.76H F O3 P -, 0.24H2 O3 P -'
_chemical_formula_moiety
'C2 H7 N4 O +, 0.76(H F O3 P -), 0.24(H2 O3 P -)'
_chemical_formula_sum            'C2 H8.24 F0.76 N4 O4 P'
_chemical_formula_weight         197.8
_chemical_name_common
;
guanylurea (hydrogen fluorophosphonate)~0.76~
(hydrogen phosphite)~0.24~
;
_chemical_name_systematic
;
2-carbamoylguanidinium--hydrogen fluorophosphonate--hydrogen phosphite
(1/0.76/0.24)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.185(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6648(2)
_cell_length_b                   6.9435(2)
_cell_length_c                   16.2924(4)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      66.2010
_cell_measurement_theta_min      2.7313
_cell_volume                     748.04(4)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009) and <i>DIAMOND</i> (Brandenburg,
2010)
;
_computing_publication_material
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)
;
_computing_structure_solution
;
<i>SIR97</i> (Altomare <i>et al.</i>, 1997)
;
_diffrn_ambient_temperature      120(14)
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3985
_diffrn_reflns_theta_full        66.31
_diffrn_reflns_theta_max         66.31
_diffrn_reflns_theta_min         5.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7555
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.4062
_exptl_crystal_size_mid          0.2833
_exptl_crystal_size_min          0.2139
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details
;
Flack (1983), 602 Friedel pairs
;
_refine_ls_abs_structure_Flack   1.02(5)
_refine_ls_extinction_coef       75E1(15)
_refine_ls_extinction_method
;
B--C type 1 Lorentzian isotropic [Becker, P. J. & Coppens, P. (1974).
<i>Acta Cryst.</i> A<b>30</b>, 129--147]
;
_refine_ls_goodness_of_fit_ref   2.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    14
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1257
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.0093
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1237
_reflns_number_total             1257
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sk3422.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C2 H8.24 F0.76 N4 O4 P1'
_cod_database_code               2018395
_cod_database_fobs_code          2018395