Two polymorphs of bis(2-carbamoylguanidinium) fluorophosphonate dihydrate
Fábry, Jan; Fridrichová, Michaela; Dušek, Michal; Fejfarová, Karla; Krupková, Radmila; Acta Crystallographica Section C 68 (2012) o71–o75; doi:10.1107/S0108270111053133

data_2018398
_publ_section_title
;
 Two polymorphs of bis(2-carbamoylguanidinium) fluorophosphonate dihydrate
;
_journal_coeditor_code           SK3423
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o71
_journal_page_last               o75
_journal_paper_doi               10.1107/S0108270111053133
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2(C2 H7 N4 O +) , F O3 P 2-, 2H2 O'
_chemical_formula_moiety         '2(C2 H7 N4 O +), F O3 P 2-, 2(H2 O)'
_chemical_formula_sum            'C4 H18 F N8 O7 P'
_chemical_formula_weight         340.2
_chemical_name_systematic
;
Bis(2-carbamoylguanidinium) fluorophosphonate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.27880(10)
_cell_length_b                   17.4866(2)
_cell_length_c                   6.68510(10)
_cell_measurement_reflns_used    12987
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      66.9384
_cell_measurement_theta_min      3.5967
_cell_volume                     1435.39(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
;
<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>, 1999)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Xcalibur Gemini Ultra'
_diffrn_measurement_method       \w
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20298
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         5.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5738
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.5093
_exptl_crystal_size_mid          0.3443
_exptl_crystal_size_min          0.2367
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       20E2(3)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.93
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    36
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1326
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0417
_refine_ls_shift/su_mean         0.0039
_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          0.0854
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1219
_reflns_number_total             1326
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sk3423.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C4 H18 F1 N8 O7 P1'
_cod_database_code               2018398
_cod_database_fobs_code          2018398