A new type of mixed anionic framework in microporous rubidium copper vanadyl(V) phosphate, Rb~2~Cu(VO~2~)~2~(PO~4~)~2~
Yakubovich, Olga V.; Steele, Ian M.; Dimitrova, Olga V.; Acta Crystallographica Section C 64 (2008) i62–i65; doi:10.1107/S0108270108016454

data_2016665
_publ_section_title
;
 A new type of mixed anionic framework in microporous rubidium copper
 vanadyl(V) phosphate, Rb~2~Cu(VO~2~)~2~(PO~4~)~2~
;
_journal_coeditor_code           FA3147
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i62
_journal_page_last               i65
_journal_paper_doi               10.1107/S0108270108016454
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Rb2 Cu (V O2)2 (P O4)2'
_chemical_formula_moiety         'Cu O12 P2 V2 , 2Rb'
_chemical_formula_sum            'Cu O12 P2 Rb2 V2'
_chemical_formula_weight         590.31
_chemical_name_common            'vanadyl phosphate'
_chemical_name_systematic
;
dirubidium copper bis[vanadylV)] bis(phosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.535(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9292(9)
_cell_length_b                   11.471(2)
_cell_length_c                   9.4810(17)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     535.06(17)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6107
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    13.079
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    3.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.508
_refine_ls_extinction_coef       0.0131(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                1221
_reflns_number_total             1290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3147.cif
_cod_data_source_block           I
_cod_original_cell_volume        535.04(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016665
_cod_database_fobs_code          2016665