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_2018394
_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 +, H F O3 P -'
_chemical_formula_moiety         'C2 H7 N4 O +, H F O3 P -'
_chemical_formula_sum            'C2 H8 F N4 O4 P'
_chemical_formula_weight         202.09
_chemical_name_common
;
guanylurea hydrogen fluorophosphonate
;
_chemical_name_systematic
;
2-carbamoylguanidinium hydrogen fluorophosphonate
;
_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                 97.467(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6567(3)
_cell_length_b                   6.9950(3)
_cell_length_c                   16.2875(7)
_cell_measurement_reflns_used    3878
_cell_measurement_temperature    119.8
_cell_measurement_theta_max      66.4771
_cell_measurement_theta_min      2.7341
_cell_volume                     751.97(6)
_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      119.8
_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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0398
_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            4342
_diffrn_reflns_theta_full        66.48
_diffrn_reflns_theta_max         66.48
_diffrn_reflns_theta_min         5.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.442
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.3750
_exptl_crystal_size_mid          0.1335
_exptl_crystal_size_min          0.0464
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.54
_refine_ls_abs_structure_details 'Flack (1983), 607 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.31
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    10
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.0167
_refine_ls_shift/su_mean         0.0014
_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          0.1154
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                1222
_reflns_number_total             1268
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sk3422.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C2 H8 F1 N4 O4 P'
_cod_database_code               2018394
_cod_database_fobs_code          2018394