A novel manganese-doped large polyoxotitanate nanocluster.
Chen, Yang; Trzop, Elzbieta; Makal, Anna; Chen, Yu-Sheng; Coppens, Philip; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3839–3841; doi:10.1039/c3dt53416b

data_7028477
_publ_section_title
;
 A novel manganese-doped large polyoxotitanate nanocluster.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3839
_journal_page_last               3841
_journal_paper_doi               10.1039/c3dt53416b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C79.2 H198 Mn O77.6 Ti28, C2 H6 O'
_chemical_formula_sum            'C81.2 H206 Mn O78.6 Ti28'
_chemical_formula_weight         3836.60
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                89.854(2)
_cell_angle_beta                 97.370(2)
_cell_angle_gamma                107.859(2)
_cell_formula_units_Z            2
_cell_length_a                   16.4916(14)
_cell_length_b                   16.3890(14)
_cell_length_c                   28.717(2)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.18
_cell_volume                     7321.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            124449
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) 
 R.H. Blessing, (1989)
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         1.431
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_correction_T_min  0.7611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, (1995)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             3926
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1896
_refine_ls_number_reflns         28727
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+73.5384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                21963
_reflns_number_total             28727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53416b.txt
_cod_data_source_block           Ti28MnEtOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7321.0(11)
_cod_original_formula_sum        'C81.20 H206 Mn O78.60 Ti28'
_cod_database_code               7028477