The Vanadium(V) Borophosphate (NH4)5[V3BP3O19].H2O
Ranko P. Bontchev; Junghwan Do; Allan J. Jacobson; Inorganic Chemistry 39 (2000) 4179–4181; doi:10.1021/ic000436f

data_4321338
_publ_section_title
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 The Vanadium(V) Borophosphate (NH4)5[V3BP3O19].H2O
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4179
_journal_page_last               4181
_journal_paper_doi               10.1021/ic000436f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'B H22 N5 O20 P3 V3'
_chemical_formula_weight         668.54
_chemical_name_common            'Vanadium borophosphate'
_chemical_name_systematic
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 ? 
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                82.7630(10)
_cell_angle_beta                 89.169(2)
_cell_angle_gamma                68.1540(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9861(7)
_cell_length_b                   9.1766(8)
_cell_length_c                   13.6563(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1036.29(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4642
_diffrn_reflns_theta_max         23.48
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.654
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0049(5)
_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   1.370
_refine_ls_goodness_of_fit_obs   1.404
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.370
_refine_ls_restrained_S_obs      1.404
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+3.8573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1009
_refine_ls_wR_factor_obs         0.0993
_reflns_number_observed          2675
_reflns_number_total             2910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000436f.cif
_cod_data_source_block           BH22N5O20P3V3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+3.8573P] 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^)+(0.0002P)^2^+3.8573P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321338