Structure-driven mixed-site borate‒phosphate K5Ta8BP4O34: synthesis, structural, spectroscopic and theoretical study
Babaryk, Artem A.; Odynets, Ievgen V.; Slobodyanik, Nikolay S.; Baumer, Vyacheslav N.; Khainakov, Sergei; CrystEngComm 14 (2012) 5071–; doi:10.1039/c2ce25451d

data_7208306
_publ_section_title
;
 Structure-driven mixed-site borate--phosphate K5Ta8BP4O34: synthesis,
 structural, spectroscopic and theoretical study
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              5071
_journal_paper_doi               10.1039/c2ce25451d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_structural     'K5 (Ta8 O14) (B P4 O20)'
_chemical_formula_sum            'B K5 O34 P4 Ta8'
_chemical_formula_weight         2321.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-02-21T12:57:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 125.007(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8436(5)
_cell_length_b                   6.4099(2)
_cell_length_c                   20.5475(8)
_cell_measurement_reflns_used    10356
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      40.8784
_cell_measurement_theta_min      2.9760
_cell_volume                     1493.44(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3432
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    30.212
_exptl_absorpt_correction_T_max  0.095
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_density_diffrn    5.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                2832
_reflns_number_total             3432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25451d.txt
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1493.44(9)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7208306