Precursor-directed assembly of complex oxide nanobeads: the role of strongly coordinated inorganic anions.
Nikonova, Olesya A.; Nedelec, Jean-Marie; Kessler, Vadim G.; Seisenbaeva, Gulaim A.; Langmuir : the ACS journal of surfaces and colloids 27 (2011) 11622–11628; doi:10.1021/la2028719

data_4501472
_publ_section_title
;
 Precursor-directed assembly of complex oxide nanobeads: the role of
 strongly coordinated inorganic anions.
;
_journal_issue                   18
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              11622
_journal_page_last               11628
_journal_paper_doi               10.1021/la2028719
_journal_volume                  27
_journal_year                    2011
_chemical_formula_sum            'C42 H98 Nb4 O24 Re2'
_chemical_formula_weight         1731.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.115(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.063(6)
_cell_length_b                   14.446(6)
_cell_length_c                   17.076(8)
_cell_measurement_reflns_used    1060
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.34
_cell_measurement_theta_min      2.50
_cell_volume                     3415(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5156
_diffrn_reflns_theta_full        20.96
_diffrn_reflns_theta_max         20.96
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    4.243
_exptl_absorpt_correction_T_max  0.7277
_exptl_absorpt_correction_T_min  0.2817
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.900
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_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0928
_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^)+(0.0983P)^2^+18.8196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2484
_reflns_number_gt                1922
_reflns_number_total             3444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la2028719_si_004.cif
_cod_data_source_block           nbrepr_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4501472