Template synthesis and characterization of a new 2-D layered titanium phosphate
Zhao, Yongnan; Zhu, Guangshan; Jiao, Xiuling; Liu, Wang; Pang, Wenqin; Journal of Materials Chemistry 10 (2000) 463–; doi:10.1039/a904837e

data_7203860
_publ_section_title
;
 Template synthesis and characterization of a new 2-D layered titanium
 phosphate
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              463
_journal_paper_doi               10.1039/a904837e
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C4 H18 N4 O10 P2 Ti2'
_chemical_formula_weight         439.66
_chemical_name_common            '[H3NC2H4NH2]TiOPO4'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.702(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2457(19)
_cell_length_b                   7.3465(16)
_cell_length_c                   9.929(2)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      3.47
_cell_volume                     662.7(2)
_computing_cell_refinement       'Smart program '
_computing_data_collection       'Smart program  '
_computing_data_reduction        'Saint program '
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker CCD smart 1k  '
_diffrn_measurement_method       'omega scan '
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1310
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.530120
_exptl_absorpt_correction_T_min  0.419066
_exptl_absorpt_correction_type   'empirical omega scan'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.710
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.710
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0827P)^2^+1.6617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                617
_reflns_number_total             803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a904837e.txt
_cod_data_source_block           TP-J1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203860