Synthesis and Characterization of the Layered Vanadium Borophosphate (Imidazolium)3.8(H3O)1.2[(VO)4(BO)2(PO4)5].0.3H2O
Ranko P. Bontchev; Junghwan Do; Allan J. Jacobson; Inorganic Chemistry 39 (2000) 3320–3324; doi:10.1021/ic000177u

data_4321148
_publ_section_title
;
 Synthesis and Characterization of the Layered Vanadium Borophosphate
 (Imidazolium)3.8(H3O)1.2[(VO)4(BO)2(PO4)5].0.3H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3320
_journal_page_last               3324
_journal_paper_doi               10.1021/ic000177u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural
'(C3 N2 H5)3.8 (H3 O)1.2 [(VO)4 (BO)2 (PO4)5] (H2 O)0.3'
_chemical_formula_sum            'C5.7 H9.5 B N3.8 O13.75 P2.5 V2'
_chemical_formula_weight         541.39
_chemical_name_common            'Vanadium borophosphate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4737(5)
_cell_length_b                   22.1444(12)
_cell_length_c                   17.2192(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3473.6(4)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4019
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.387
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_F_000             2150
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00019(7)
_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   1.115
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         -0.187
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+28.0369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1134
_refine_ls_wR_factor_obs         0.1079
_reflns_number_observed          3457
_reflns_number_total             4019
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000177u.cif
_cod_data_source_block           C5.70H9.50BN3.80O13.75P2.5V2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+28.0369P] 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^)+(0.0339P)^2^+28.0369P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C5.70 H9.50 B N3.80 O13.75 P2.50 V2'
_cod_database_code               4321148