Ethylenediammonium fluorotrioxophosphate at 150 K
Fábry, Jan; Dušek, Michal; Krupková, Radmila; Vaněk, Přemysl; Acta Crystallographica Section E 62 (2006) o3217–o3219; doi:10.1107/S1600536806025396

data_2209742
_publ_section_title
;
 Ethylenediammonium fluorotrioxophosphate at 150 K
;
_journal_coeditor_code           BH2026
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3217
_journal_page_last               o3219
_journal_paper_doi               10.1107/S1600536806025396
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C2 H10 N2 2+, F O3 P 2-'
_chemical_formula_moiety         'C2 H10 N2 2+, F O3 P 2-'
_chemical_formula_sum            'C2 H10 F N2 O3 P'
_chemical_formula_weight         160.1
_chemical_name_systematic
;
Ethylenediammonium fluorotrioxophosphate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.7916(10)
_cell_length_b                   12.694(9)
_cell_length_c                   15.930(7)
_cell_measurement_reflns_used    16882
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      3.21
_cell_volume                     1373.4(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur-2 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16882
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis RED
(Oxford Diffraction, 2005)
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_method
'B--C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    22
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0016I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                1259
_reflns_number_total             1588
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bh2026.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C2 H10 F1 N2 O3 P1'
_cod_database_code               2209742
_cod_database_fobs_code          2209742