Structure and Stability of Water Soluble (NH4)8[Ti4(C6H4O7)4(O2)4].8H2O
Masato Kakihana; Masaru Tada; Motoo Shiro; Valery Petrykin; Minoru Osada; Yoshiyuki Nakamura; Inorganic Chemistry 40 (2001) 891–894; doi:10.1021/ic001098l

data_4319331
_publ_section_title
;
 Structure and Stability of Water Soluble (NH4)8[Ti4(C6H4O7)4(O2)4].8H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              891
_journal_page_last               894
_journal_paper_doi               10.1021/ic001098l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C24 H16 O36 Ti4 8-, (H4 N 1+)8, (H2 O)8 '
_chemical_formula_sum            'C24 H64 N8 O44 Ti4'
_chemical_formula_weight         1360.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.35(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.237(2)
_cell_length_b                   17.537(4)
_cell_length_c                   14.713(3)
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.5
_cell_volume                     2598.4(9)
_computing_cell_refinement       'PROCESS (Rigaku, 1996)'
_computing_data_collection       'PROCESS (Rigaku, 1996)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9039
_diffrn_measured_fraction_theta_max 0.9039
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5350
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4944
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                4944
_reflns_number_total             5350
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic001098l.cif
_cod_data_source_block           RGK390rax_Tokyo_Inst._of_T
_cod_original_cell_volume        2598.3(9)
_cod_original_formula_sum        'C24 H64 N8 O44 Ti4 '
_cod_database_code               4319331