The synthesis and crystal structure of UiO-19; an organically templated layered titanium phosphate with the ULM-11 topology
Kongshaug, Kjell Ove; Fjellvag, Helmer; Lillerud, Karl Petter; Journal of the Chemical Society, Dalton Transactions  (2000) 551–; doi:10.1039/a908051a

data_7009009
_publ_section_title
;
 The synthesis and crystal structure of UiO-19; an organically
 templated layered titanium phosphate with the ULM-11 topology
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              551
_journal_paper_doi               10.1039/a908051a
_journal_year                    2000
_chemical_formula_sum            'C2 H9 N2 O5 P Ti'
_chemical_formula_weight         219.98
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2650(2)
_cell_length_b                   7.35460(10)
_cell_length_c                   9.91780(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.47
_cell_volume                     664.242(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART CCD'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       scanning
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9127
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   'Empirical with SADABS'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platlet
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.0746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                1810
_reflns_number_total             2015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908051a.txt
_cod_data_source_block           UiO-19
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C2 H9 N2 O5 P1 Ti1'
_cod_database_code               7009009