On the new oxovanadium phosphate NaZnVOPO4(HPO4) obtained at 510 K from hydrothermal treatment
Le Fur, E.; Moreno, Y.; Pivan, J. Y.; Journal of Materials Chemistry 11 (2001) 1735–; doi:10.1039/b009952j

data_7204953
_publ_section_title
;
 On the new oxovanadium phosphate NaZnVOPO4(HPO4) obtained at 510&#x2005;K
 from hydrothermal treatment
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1735
_journal_paper_doi               10.1039/b009952j
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'H4 Na4 O36 P8 V4 Zn4'
_chemical_formula_weight         1384.99
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Wed Dec 13 2000'
_audit_creation_method
;SHELXL  
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2411(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.5441(2)
_cell_length_b                   8.9831(2)
_cell_length_c                   9.0836(2)
_cell_measurement_reflns_used    3605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.04
_cell_measurement_theta_min      1
_cell_volume                     697.03(3)
_computing_cell_refinement       'DENZO (Otwinowski, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kappa CCD'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2033
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    5.330
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.299
_exptl_crystal_description       plates
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.13
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.228
_refine_ls_goodness_of_fit_obs   1.253
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_restrained_S_obs      1.253
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_obs          0.0259
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.6144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0692
_refine_ls_wR_factor_obs         0.0680
_reflns_number_observed          1883
_reflns_number_total             2033
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009952j.txt
_cod_data_source_block           nazn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.6144P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.6144P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'Na4 O36 P8 V4 Zn4 H4'
_cod_database_code               7204953