Rb(GaPO~4~)~2~(OH)(H~2~O)·H~2~O: a hydrated rubidium gallium phosphate analogue of GaPO~4~·2H~2~O and leucophosphite
Beitone, Lionel; Loiseau, Thierry; Ferey, Gerard; Acta Crystallographica Section C 58 (2002) i103–i105; doi:10.1107/S0108270102010600

data_2012857
_publ_section_title
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 Rb(GaPO~4~)~2~(OH)(H~2~O)&#x00B7;H~2~O: a hydrated rubidium gallium
 phosphate analogue of GaPO~4~&#x00B7;2H~2~O and leucophosphite
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i103
_journal_page_last               i105
_journal_paper_doi               10.1107/S0108270102010600
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Rb (Ga P O4)2 (O H) (H2 O) , H2 O'
_chemical_formula_structural     'Rb (Ga P O4)2 (O H) (H2 O) , H2 O'
_chemical_formula_sum            'Ga2 H5 O11 P2 Rb'
_chemical_formula_weight         467.89
_chemical_name_common            'Hydrated rubidium gallium phosphate'
_chemical_name_systematic
;
Rubidium aqua-\m~3~-hydroxo-di-\m-phosphato-digallium hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 102.4650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6384(5)
_cell_length_b                   9.6723(5)
_cell_length_c                   9.7512(5)
_cell_measurement_reflns_used    5336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.69
_cell_volume                     887.63(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1994)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5966
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    11.933
_exptl_absorpt_correction_T_max  0.148
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.47
_refine_diff_density_min         -1.57
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.964
_refine_ls_restrained_S_obs      0.980
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.8975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                2069
_reflns_number_total             2228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1379.cif
_cod_data_source_block           I
_cod_depositor_comments
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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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012857
_cod_database_fobs_code          2012857