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_2018397
_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 +, 0.184H F O3 P -, 0.816H2 O3 P -'
_chemical_formula_moiety
'C2 H7 N4 O +, 0.184(H F O3 P -), 0.816(H2 O3 P -)'
_chemical_formula_sum            'C2 H8.816 F0.184 N4 O4 P'
_chemical_formula_weight         187.40
_chemical_name_common
;
guanylurea (hydrogen fluorophosphonate)0.184 (hydrogen phosphite)0.816
;
_chemical_name_systematic
;
2-carbamoylguanidinium--hydrogen fluorophosphonate--hydrogen phosphite
(1/0.184/0.816)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.644(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.67722(16)
_cell_length_b                   6.8083(2)
_cell_length_c                   16.2809(4)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    119.9(3)
_cell_measurement_theta_max      66.9623
_cell_measurement_theta_min      5.4665
_cell_volume                     735.17(3)
_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
;
PLATON (Spek, 2002) and <i>DIAMOND</i> (Brandenburg, 2010)
;
_computing_publication_material
;
JANA2006 (Pet\<r\'i\<cek <i>et. al.</i>, 2006)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et. al.</i>, 2006)
;
_computing_structure_solution
;
'<i>SIR97</i> (Altomare et al., 1997)'
;
_diffrn_ambient_temperature      119.9(3)
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4989
_diffrn_reflns_theta_full        66.86
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         5.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.3
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6926
_exptl_crystal_description       plate
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.3054
_exptl_crystal_size_mid          0.2615
_exptl_crystal_size_min          0.1287
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details
;
638 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.91(2)
_refine_ls_extinction_coef       95E1(9)
_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   1.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    11
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.0281
_refine_ls_shift/su_mean         0.0027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                1282
_reflns_number_total             1291
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sk3422.cif
_cod_data_source_block           IV
_cod_original_cell_volume        735.17(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C2 H8.816 F0.184 N4 O4 P1'
_cod_database_code               2018397