Titanium(IV) Citrate Speciation and Structure under Environmentally and Biologically Relevant Conditions
Joseph M. Collins; Ritika Uppal; Christopher D. Incarvito; Ann M. Valentine; Inorganic Chemistry 44 (2005) 3431–3440; doi:10.1021/ic048158y

data_1100935
_publ_contact_author
;

     Prof. Ann M. Valentine

     Department of Chemistry

     Yale University

     225 Prospect St

     PO Box 208107

     New Haven, CT 06520-8107

     USA

;
_publ_contact_author_email       ann.valentine@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_phone       '+203 432 5162'
_publ_section_title
;

Titanium(IV) Citrate Speciation and Structure under Environmentally and

Biologically Relevant Conditions

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3431
_journal_page_last               3440
_journal_paper_doi               10.1021/ic048158y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H46 Na8 O38 Ti'
_chemical_formula_weight         1102.37
_chemical_name_systematic
; 

 ? 

;
_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-97
_cell_angle_alpha                99.27(3)
_cell_angle_beta                 92.21(3)
_cell_angle_gamma                99.95(3)
_cell_formula_units_Z            2
_cell_length_a                   11.634(2)
_cell_length_b                   13.223(3)
_cell_length_c                   13.291(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1982.9(8)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16679
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         9836
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          1.258
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                7889
_reflns_number_total             9836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048158ysi20041230_010156.cif
_cod_data_source_block           ru02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1982.9(7)
_cod_database_code               1100935