Nanoporous titanium borophosphates with rigid gainesite-type framework structure
Yan Zhou; Stefan Hoffmann; Prashanth W. Menezes; Wilder Carrillo-Cabrera; Ya-Xi Huang; Leonid Vasylechko; Marcus Schmidt; Yurii Prots; Jin-Feng Deng; Jin-Xiao Mi; Rudiger Kniep; Chem.Commun. 47 (2011) 11695–; doi:10.1039/c1cc14078g

data_7106968
_publ_section_title
;
 Nanoporous titanium borophosphates with rigid gainesite-type framework
 structure
;
_journal_name_full               Chem.Commun.
_journal_page_first              11695
_journal_paper_doi               10.1039/c1cc14078g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'B H2 K O17 P4 Ti2'
_chemical_formula_weight         543.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   no
_atom_sites_solution_primary     direct
_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             2011-08-25T11:11:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3150(5)
_cell_length_b                   6.3150(5)
_cell_length_c                   16.375(3)
_cell_measurement_reflns_used    8419
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      32.2921
_cell_measurement_theta_min      2.3636
_cell_volume                     653.02(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0309
_diffrn_orient_matrix_UB_12      -0.0758
_diffrn_orient_matrix_UB_13      0.0764
_diffrn_orient_matrix_UB_21      0.0618
_diffrn_orient_matrix_UB_22      -0.0526
_diffrn_orient_matrix_UB_23      -0.0771
_diffrn_orient_matrix_UB_31      0.024
_diffrn_orient_matrix_UB_32      0.0173
_diffrn_orient_matrix_UB_33      0.0075
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2596
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light Bluish white'
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+1.6206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                273
_reflns_number_total             278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14078g.txt
_cod_data_source_block           K{Ti2[B(PO4)4]}*H2O
_cod_original_cell_volume        653.02(13)
_cod_original_sg_symbol_H-M      I41/amd
_cod_original_formula_sum        'H2 B K O17 P4 Ti2'
_cod_database_code               7106968