Heteroleptic metal alkoxide “oxoclusters” as molecular models for the sol‒gel synthesis of perovskite nanoparticles for bio-imaging applications
Seisenbaeva, Gulaim A.; Kessler, Vadim G.; Pazik, Robert; Strek, Wieslaw; Dalton Transactions  (2008) 3412–3421; doi:10.1039/b801351a

data_7003930
_publ_section_title
;
 Heteroleptic metal alkoxide &#x201C;oxoclusters&#x201D; as molecular
 models for the sol--gel synthesis of perovskite nanoparticles for
 bio-imaging applications
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3412
_journal_page_last               3421
_journal_paper_doi               10.1039/b801351a
_journal_year                    2008
_chemical_formula_sum            'C94 H178 O21 Sr4 Ti2'
_chemical_formula_weight         2090.64
_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                64.884(2)
_cell_angle_beta                 63.786(3)
_cell_angle_gamma                78.787(3)
_cell_formula_units_Z            1
_cell_length_a                   14.268(2)
_cell_length_b                   15.312(2)
_cell_length_c                   15.977(2)
_cell_measurement_reflns_used    4512
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      1.47
_cell_volume                     2835.3(7)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL-5.31'
_computing_publication_material  'Bruker SHELXTL-5.31'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD 1k'
_diffrn_measurement_method       'Bruker SMART'
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.2176
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15513
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.9040
_exptl_absorpt_correction_T_min  0.4575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       flake'
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10941
_refine_ls_number_restraints     537
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                4282
_reflns_number_total             10941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801351a.txt
_cod_data_source_block           srtipn2m
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        2835.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003930