Dirubidium fluorotrioxophosphate, Rb~2~PO~3~F, at 290 and 130K, and dicaesium fluorotrioxophosphate, Cs~2~PO~3~F, at 240 and 100K
Fábry, Jan; Dušek, Michal; Fejfarová, Karla; Krupková, Radmila; Vaněk, Přemysl; Císařová, Ivana; Acta Crystallographica Section C 62 (2006) i49–i52; doi:10.1107/S0108270106016350

data_2015397
_publ_section_title
;
 Dirubidium fluorotrioxophosphate, Rb~2~PO~3~F, at 290 and 130K, and
 dicaesium fluorotrioxophosphate, Cs~2~PO~3~F, at 240 and 100K
;
_journal_coeditor_code           SQ3009
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i49
_journal_page_last               i52
_journal_paper_doi               10.1107/S0108270106016350
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Cs2 P O3 F'
_chemical_formula_moiety         '2Cs +, F O3 P 2-'
_chemical_formula_sum            'Cs2 F O3 P'
_chemical_formula_weight         363.8
_chemical_name_systematic
;
Dicaesium fluorotrioxophosphate
;
_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                   8.2821(8)
_cell_length_b                   6.3577(6)
_cell_length_c                   10.9827(8)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      3.08
_cell_volume                     578.30(9)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'Crysalis RED'
_computing_publication_material  JANA2000
_computing_structure_refinement
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford Diffraction Mode ?? CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0072
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6856
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED (Oxford
 Diffaction, 2005)
The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.811
_exptl_absorpt_correction_T_max  0.43390
_exptl_absorpt_correction_T_min  0.16119
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2005).
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.1769
_exptl_crystal_description       'prism elongated along a'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.24701
_exptl_crystal_size_mid          0.09308
_exptl_crystal_size_min          0.02717
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.040(5)
_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    undef
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_reflns         939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.0138
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0004F^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0356
_reflns_number_gt                849
_reflns_number_total             939
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sq3009.cif
_cod_data_source_block           II_100
_cod_database_code               2015397