A titanium salicylate, Na~4~[Ti(C~7~H~4~O~3~)~3~]~2~·11H~2~O
Raja Dey; Kakoli Mukharjee; Vratislav Langer; Priyobroto Roychowdhury; Acta Crystallographica Section E 61 (2005) m1495–m1497; doi:10.1107/S1600536805021276

data_2206367
_publ_section_title
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 A titanium salicylate, Na~4~[Ti(C~7~H~4~O~3~)~3~]~2~&#x00B7;11H~2~O
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_journal_coeditor_code           CF6434
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1495
_journal_page_last               m1497
_journal_paper_doi               10.1107/S1600536805021276
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na2 [Ti (C7 H4 O3)3], 5.5H2 O'
_chemical_formula_moiety         '2Na +, C21 H12 O9 Ti ^2-^, 5.5H2 O'
_chemical_formula_sum            'C21 H23 Na2 O14.5 Ti'
_chemical_formula_weight         590.18
_chemical_name_systematic
;
tetrasodium bis[tris(salicylato)titanate(IV)] undecahydrate,
Na~4~[Ti(C~7~O~3~H~4~)~3~]~2~.11H~2~O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.572(3)
_cell_length_b                   9.588(5)
_cell_length_c                   30.126(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.23
_cell_volume                     5042(3)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1988)'
_computing_data_reduction        XDS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      1.60
_exptl_crystal_density_method    'flotation in benzene/bromoform'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0627
_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^)+(0.083P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                4399
_reflns_number_total             8865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6434.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H46 Na4 O29 Ti2'
_cod_original_formula_weight         1180.37
_cod_original_formula_moiety         '4Na +, 2C21 H12 O9 Ti ^2-^, 11H2 O'
_cod_original_formula_iupac          'Na4 [Ti (C7 H4 O3)3]2, 11H2 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206367
_cod_database_fobs_code          2206367