The new lead vanadylphosphate Pb~2~VO(PO~4~)~2~
Roman V. Shpanchenko; Enrique E. Kaul; Christoph Geibel; Evgeny V. Antipov; Acta Crystallographica Section C 62 (2006) i88–i90; doi:10.1107/S0108270106021597

data_2015586
_publ_section_title
;
 The new lead vanadylphosphate Pb~2~VO(PO~4~)~2~
;
_journal_coeditor_code           AV3010
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i88
_journal_page_last               i90
_journal_paper_doi               10.1107/S0108270106021597
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Pb2 V O (P O4)2'
_chemical_formula_moiety         'O9 P2 Pb2 V'
_chemical_formula_structural     'Pb2 V O (P O4)2'
_chemical_formula_sum            'O9 P2 Pb2 V'
_chemical_formula_weight         671.3
_chemical_name_common            'Lead Vanadylphosphate'
_chemical_name_systematic
;
dilead vanadium oxide bis(phosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.96(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.747(4)
_cell_length_b                   9.016(5)
_cell_length_c                   9.863(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293.
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      16.98
_cell_volume                     763.6(9)
_computing_publication_material  '(JANA2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(JANA2000; Petricek and Dusek, 2000)'
_computing_structure_solution    'CSD (Akselrud <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4932
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         34.1
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        7.9
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    45.633
_exptl_absorpt_correction_T_max  0.024
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(CAD-4 User's Manual; Enraf--Nonius, 1988)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    5.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.11
_refine_diff_density_min         -1.35
_refine_ls_extinction_coef       0.18(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.62
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2020
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.0089
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000625F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                2020
_reflns_number_total             2703
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            av3010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'O9 P2 Pb2 V1'
_cod_database_code               2015586