Solvothermal Synthesis and Characterization of a New Titanium Phosphate with a One-Dimensional Chiral Chain
Guo, Yanghong; Shi, Zhan; Yu, Jihong; Wang, Jidong; Liu, Yunling; Bai, Ni; Pang, Wenqin; Chemistry of Materials 13 (2001) 203–207; doi:10.1021/cm000642l

data_6000471
_publ_section_title
;
 Solvothermal Synthesis and Characterization of a New Titanium
 Phosphate with a One-Dimensional Chiral Chain
;
_journal_coden_ASTM              CMATEX
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              203
_journal_page_last               207
_journal_paper_doi               10.1021/cm000642l
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C10 H56 N10 O29 P6 Ti3'
_chemical_formula_weight         1110.17
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1800(6)
_cell_length_b                   15.8992(9)
_cell_length_c                   23.2271(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3759.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1222
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18584
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.993
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0363P)^2^+4.4393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                4493
_reflns_number_total             5413
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4000032
_cod_data_source_file            cm000642l.cif
_cod_data_source_block           JTP-A
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               6000471