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_2015395
_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          'Rb2 P O3 F'
_chemical_formula_moiety         '2Rb+, F O3 P 2-'
_chemical_formula_sum            'F O3 P Rb2'
_chemical_formula_weight         268.9
_chemical_name_systematic
;
Di-rubidium 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                   7.8403(2)
_cell_length_b                   6.1034(2)
_cell_length_c                   10.4813(3)
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    130.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1
_cell_volume                     501.56(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) and Scalepack'
_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      130.0(10)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
Rotation method data acquisition using \w scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0139
_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            7775
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED (2005)
The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.746
_exptl_absorpt_correction_T_max  0.17909
_exptl_absorpt_correction_T_min  0.06696
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.55998(18)
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       0.111(12)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.39
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    0
_refine_ls_number_parameters     41
_refine_ls_number_reflns         623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.0096
_refine_ls_shift/su_mean         0.0012
_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          0.0322
_refine_ls_wR_factor_ref         0.0332
_reflns_number_gt                581
_reflns_number_total             623
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sq3009.cif
_cod_data_source_block           I_130
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015395