Mononuclear Titanium(IV)‒Citrate Complexes from Aqueous Solutions: pH-Specific Synthesis and Structural and Spectroscopic Studies in Relevance to Aqueous Titanium(IV)‒Citrate Speciation
Kefalas, E. T.; Panagiotidis, P.; Raptopoulou, C. P.; Terzis, A.; Mavromoustakos, T.; Salifoglou, A.; Inorganic Chemistry 44 (2005) 2596–2605; doi:10.1021/ic049276o

data_4301038
_publ_section_title
;
 Mononuclear Titanium(IV)--Citrate Complexes from Aqueous Solutions:
 pH-Specific Synthesis and Structural and Spectroscopic Studies in
 Relevance to Aqueous Titanium(IV)--Citrate Speciation
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2596
_journal_page_last               2605
_journal_paper_doi               10.1021/ic049276o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H46 Na6 O37 Ti'
_chemical_formula_weight         1040.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                85.35(2)
_cell_angle_beta                 76.53(2)
_cell_angle_gamma                61.97(2)
_cell_formula_units_Z            2
_cell_length_a                   15.511(9)
_cell_length_b                   15.58(1)
_cell_length_c                   9.848(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.3
_cell_volume                     2042(2)
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.391
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.030
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_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+6.3145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1825
_refine_ls_wR_factor_obs         0.1628
_reflns_number_observed          5453
_reflns_number_total             6768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049276osi20040706_031506_1.cif
_cod_data_source_block           salti44
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+6.3145P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+6.3145P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4301038