RbGa~3~(P~3~O~10~)~2~: a new gallium phosphate isotypic with RbAl~3~(P~3~O~10~)~2~
Lesage, Julien; Guesdon, Anne; Raveau, Bernard; Acta Crystallographica Section C 61 (2005) i44–i46; doi:10.1107/S0108270105006888

data_2014856
_publ_section_title
;
 RbGa~3~(P~3~O~10~)~2~: a new gallium phosphate isotypic with
 RbAl~3~(P~3~O~10~)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i44
_journal_page_last               i46
_journal_paper_doi               10.1107/S0108270105006888
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Rb Ga3 (P3 O10)2'
_chemical_formula_sum            'Ga3 O20 P6 Rb'
_chemical_formula_weight         800.5
_chemical_name_systematic
;
rubidium trigallium bis(triphosphate)
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0017(8)
_cell_length_b                   13.0822(8)
_cell_length_c                   12.0710(4)
_cell_measurement_reflns_used    14620
_cell_measurement_temperature    298
_cell_measurement_theta_max      41.99
_cell_measurement_theta_min      5.95
_cell_volume                     1579.42(17)
_computing_cell_refinement       'EvalCCD (Duisenberg et al., 2003)'
_computing_data_collection       'EvalCCD (Duisenberg et al., 2003)'
_computing_data_reduction        'Jana2000 (Petricek and Dusek, 2000)'
_computing_molecular_graphics    'Diamond version 2.1e (Brandenburg, 2001)'
_computing_publication_material  'Jana2000 (Petricek and Dusek, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek and Dusek, 2000)'
_computing_structure_solution    'Jana2000 (Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 9.09
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonius CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_sigmaI/netI    0.1441
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14620
_diffrn_reflns_theta_full        41.99
_diffrn_reflns_theta_max         41.99
_diffrn_reflns_theta_min         5.95
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    8.879
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Pet\<r\'i\<cek & Du\<sek, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.24
_refine_ls_abs_structure_details
'Flack and Bernardinelli (1999), 2364 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.90
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     139
_refine_ls_number_reflns         5415
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0290
_refine_ls_wR_factor_ref         0.0339
_reflns_number_gt                2778
_reflns_number_total             5415
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            iz1050.cif
_cod_data_source_block           I
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'Ga3 O20 P6 Rb1'
_cod_database_code               2014856
_cod_database_fobs_code          2014856