Hydrothermal synthesis and crystal structure of a lead vanadium monophosphate hydrate with an open structure: Pb2V2O4(PO4)2·2H2O
Leclaire, Andre; Chardon, Josiane; Raveau, Bernard; Journal of Materials Chemistry 11 (2001) 1482–; doi:10.1039/b009367j

data_7204948
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of a lead vanadium
 monophosphate hydrate with an open structure: Pb2V2O4(PO4)2&#x00B7;2H2O
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1482
_journal_paper_doi               10.1039/b009367j
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        'Hydrothermal synthezis'
_chemical_formula_moiety         'Pb2 V2 P2 O14 H4'
_chemical_formula_structural     'Pb2 V2 P2 O14 H4'
_chemical_formula_sum            'H4 O14 P2 Pb2 V2'
_chemical_formula_weight         806.254
_chemical_name_systematic        ' Lead Vanadium(V) Monophosphate Hydrate    '
_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'
_atom_sites_solution_primary     '&#x0091;Heavy atom method &#x0091;'
_atom_sites_solution_secondary   '&#x0091;Fourier differences&#x0092;'
_audit_creation_date             00-11-27
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000
_cell_angle_beta                 93.89(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.0083(9)
_cell_length_b                   10.140(1)
_cell_length_c                   10.569(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     1070.1(2)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software'
_computing_data_reduction        xtal_DIFDAT_ADDREF_ABSORB
_computing_molecular_graphics    Atoms
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       bisect
_diffrn_radiation_detector       NaI
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo K\a'
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9417
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         44.73
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.45
_exptl_absorpt_correction_T_max  0.5954
_exptl_absorpt_correction_T_min  0.3750
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.99
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       Low_temperature_hydrothermal_synthesis
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.018
_refine_diff_density_max         2.22(waves_around_Pb)
_refine_diff_density_min         -1.78(waves_around_Pb)
_refine_ls_abs_structure_details ' '
_refine_ls_extinction_coef       .34(2)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0239
_reflns_d_resolution_high        .505
_reflns_d_resolution_low         7.301
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_observed          2584
_reflns_number_total             5828
_reflns_observed_criterion       refl_observed_if_I_>_3_sigma(I)
_cod_data_source_file            b009367j.txt
_cod_data_source_block           Pb2V2O4(PO4)2-2H2O_B009367J
_cod_depositor_comments
;
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_cell_volume        1070.1(3)
_cod_original_sg_symbol_Hall     -P_2ya
_cod_original_formula_sum        'Pb2 V2 P2 O14 H4'
_cod_database_code               7204948