Tris(2-carbamoylguanidinium) hydrogen fluorophosphonate fluorophosphonate monohydrate
Fábry, Jan; Fridrichová, Michaela; Dušek, Michal; Fejfarová, Karla; Krupková, Radmila; Acta Crystallographica Section E 68 (2012) o47–o48; doi:10.1107/S1600536811051683

data_2233340
_publ_section_title
;
 Tris(2-carbamoylguanidinium) hydrogen fluorophosphonate fluorophosphonate
 monohydrate
;
_journal_coeditor_code           ZJ2040
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o47
_journal_page_last               o48
_journal_paper_doi               10.1107/S1600536811051683
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '3C2 H7 N4 O1 +, H F O3 P -, F O3 P 2-, H2 O'
_chemical_formula_moiety         '3(C2 H7 N4 O1 +), H F O3 P -, F O3 P 2-, H2 O'
_chemical_formula_sum            'C6 H24 F2 N12 O10 P2'
_chemical_formula_weight         524.3
_chemical_name_systematic
;
Tris(2-carbamoylguanidinium) hydrogen fluorophosphonate fluorophosphonate
monohydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.630(3)
_cell_angle_beta                 90.885(3)
_cell_angle_gamma                99.168(3)
_cell_formula_units_Z            1
_cell_length_a                   6.7523(3)
_cell_length_b                   8.2926(3)
_cell_length_c                   9.7297(4)
_cell_measurement_reflns_used    5951
_cell_measurement_temperature    297.1
_cell_measurement_theta_max      29.2148
_cell_measurement_theta_min      2.9825
_cell_volume                     528.05(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), <i>DIAMOND</i> (Brandenburg,
2010) and <i>Origin</i> (OriginLab, 2000)
;
_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>, 1999)
;
_diffrn_ambient_temperature      297.1
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_min         2.99
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_exptl_absorpt_coefficient_mu    0.297
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;
(CrysAlis PRO, Oxford Diffraction, 2010)
;
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_exptl_crystal_description       prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details
;
Flack (1983), 2216 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_coef       7E2(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     352
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.0416
_refine_ls_shift/su_mean         0.0040
_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          0.0661
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                4203
_reflns_number_total             4769
_reflns_threshold_expression     I>3\s(I)
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