Na2[VB3P2O12(OH)]·2.92H2O: A New Open-Framework Vanadium Borophosphate Containing Extra-Large 16-Ring Pore Openings and 128166Super Cavities Synthesized by Using the Boric Acid Flux Method
Yang, Weiting; Li, Jiyang; Pan, Qinhe; Jin, Zhao; Yu, Jihong; Xu, Ruren; Chemistry of Materials 20 (2008) 4900–; doi:10.1021/cm8000283

data_4001164
_publ_section_title
;
 Na2[VB3P2O12(OH)]&#x00B7;2.92H2O: A New Open-Framework Vanadium
 Borophosphate Containing Extra-Large 16-Ring Pore Openings and
 128166Super Cavities Synthesized by Using the Boric Acid Flux Method
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4900
_journal_paper_doi               10.1021/cm8000283
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'H3.42 B1.50 Na O7.96 P V0.50'
_chemical_formula_sum            'B1.5 H3.42 Na O7.96 P V0.5'
_chemical_formula_weight         226.42
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   20.1007(7)
_cell_length_b                   20.1007(7)
_cell_length_c                   20.1007(7)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.43
_cell_volume                     8121.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25800
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.894
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             5380
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.262
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1811P)^2^+7.4308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                1665
_reflns_number_total             1845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8000283_si.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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 'none' 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_Hall     I-423
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum        'H3.42 B1.50 Na O7.96 P V0.50'
_cod_database_code               4001164