#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4501472
loop_
_publ_author_name
'Nikonova, Olesya A.'
'Nedelec, Jean-Marie'
'Kessler, Vadim G.'
'Seisenbaeva, Gulaim A.'
_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
_chemical_name_systematic
; 
 ? 
;
_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       'φ and ω 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
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_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/[σ²(Fo²)+(0.0983P)²+18.8196P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nb3 Nb -0.14925(14) 0.05714(17) -0.42709(12) 0.0908(8) Uani 1 1 d U
Re1 Re -0.25654(10) 0.31942(10) -0.62234(9) 0.1471(8) Uani 1 1 d DU
Nb2 Nb -0.05267(14) 0.12804(16) -0.58911(12) 0.0873(8) Uani 1 1 d U
O1 O 0.0404(9) 0.0428(10) -0.5762(8) 0.091(4) Uani 1 1 d U
O2 O -0.1584(9) 0.0434(10) -0.5510(8) 0.084(3) Uani 1 1 d DU
O3 O -0.1728(11) 0.2361(12) -0.5965(10) 0.121(5) Uani 1 1 d U
O4 O -0.0476(10) 0.1458(11) -0.4638(8) 0.097(3) Uani 1 1 d DU
O7 O -0.2325(10) -0.0412(13) -0.4206(10) 0.116(4) Uani 1 1 d DU
O5 O 0.0186(12) 0.2317(12) -0.5970(11) 0.126(5) Uani 1 1 d DU
O8 O -0.2469(11) 0.1455(13) -0.4377(11) 0.128(5) Uani 1 1 d DU
O9 O -0.1011(12) 0.0792(13) -0.3193(9) 0.127(5) Uani 1 1 d DU
O6 O -0.1031(12) 0.1067(13) -0.6955(9) 0.124(5) Uani 1 1 d DU
O10 O -0.2547(18) 0.3608(19) -0.7139(9) 0.264(14) Uani 1 1 d DU
C7 C -0.244(2) -0.1313(18) -0.402(2) 0.181(11) Uani 1 1 d DU
H7A H -0.2015 -0.1419 -0.3514 0.217 Uiso 1 1 calc R
H7B H -0.2174 -0.1674 -0.4411 0.217 Uiso 1 1 calc R
O11 O -0.3726(11) 0.2806(19) -0.6212(16) 0.271(16) Uani 1 1 d DU
C21 C -0.3228(15) 0.0157(18) -0.6199(17) 0.138(9) Uani 1 1 d DU
H21A H -0.3470 0.0268 -0.5709 0.166 Uiso 1 1 calc R
H21B H -0.3229 0.0744 -0.6475 0.166 Uiso 1 1 calc R
C41 C -0.021(2) 0.287(2) -0.396(2) 0.177(12) Uani 1 1 d DU
H41A H 0.0279 0.3283 -0.3684 0.212 Uiso 1 1 calc R
H41B H -0.0700 0.2780 -0.3626 0.212 Uiso 1 1 calc R
C2 C -0.2206(13) -0.0186(16) -0.5995(13) 0.109(6) Uani 1 1 d DU
H2A H -0.2203 -0.0775 -0.5722 0.131 Uiso 1 1 calc R
H2B H -0.1959 -0.0291 -0.6484 0.131 Uiso 1 1 calc R
C62 C -0.188(3) 0.166(3) -0.9105(14) 0.24(2) Uani 1 1 d DU
H62A H -0.1575 0.1981 -0.9486 0.364 Uiso 1 1 calc R
H62B H -0.2458 0.1982 -0.9039 0.364 Uiso 1 1 calc R
H62C H -0.2042 0.1043 -0.9291 0.364 Uiso 1 1 calc R
C52 C 0.105(3) 0.470(2) -0.632(4) 0.31(2) Uani 1 1 d DU
H52A H 0.1656 0.4898 -0.6455 0.468 Uiso 1 1 calc R
H52B H 0.0920 0.5055 -0.5876 0.468 Uiso 1 1 calc R
H52C H 0.0545 0.4790 -0.6767 0.468 Uiso 1 1 calc R
C51 C 0.112(2) 0.371(3) -0.611(3) 0.261(16) Uani 1 1 d DU
H51A H 0.1471 0.3655 -0.5566 0.314 Uiso 1 1 calc R
H51B H 0.1486 0.3397 -0.6454 0.314 Uiso 1 1 calc R
C22 C -0.3905(17) -0.049(2) -0.6708(19) 0.172(13) Uani 1 1 d DU
H22A H -0.4533 -0.0215 -0.6838 0.258 Uiso 1 1 calc R
H22B H -0.3952 -0.1061 -0.6423 0.258 Uiso 1 1 calc R
H22C H -0.3664 -0.0623 -0.7189 0.258 Uiso 1 1 calc R
C61 C -0.120(2) 0.162(3) -0.8317(16) 0.197(13) Uani 1 1 d DU
H61A H -0.0627 0.1272 -0.8385 0.237 Uiso 1 1 calc R
H61B H -0.0996 0.2242 -0.8156 0.237 Uiso 1 1 calc R
C5 C 0.016(2) 0.3229(17) -0.615(3) 0.209(13) Uani 1 1 d DU
H5A H -0.0202 0.3545 -0.5801 0.250 Uiso 1 1 calc R
H5B H -0.0194 0.3300 -0.6691 0.250 Uiso 1 1 calc R
C92 C -0.061(3) 0.056(4) -0.1008(13) 0.25(2) Uani 1 1 d DU
H92A H -0.1067 0.0384 -0.0677 0.369 Uiso 1 1 calc R
H92B H -0.0375 0.1172 -0.0869 0.369 Uiso 1 1 calc R
H92C H -0.0080 0.0131 -0.0931 0.369 Uiso 1 1 calc R
C42 C -0.068(5) 0.329(4) -0.477(3) 0.41(3) Uani 1 1 d DU
H42A H -0.1000 0.3860 -0.4688 0.611 Uiso 1 1 calc R
H42B H -0.1142 0.2862 -0.5051 0.611 Uiso 1 1 calc R
H42C H -0.0188 0.3411 -0.5084 0.611 Uiso 1 1 calc R
C6 C -0.1632(19) 0.118(3) -0.7677(11) 0.159(10) Uani 1 1 d DU
H6A H -0.2179 0.1553 -0.7593 0.191 Uiso 1 1 calc R
H6B H -0.1878 0.0578 -0.7862 0.191 Uiso 1 1 calc R
O12 O -0.231(2) 0.4016(19) -0.5532(13) 0.306(16) Uiso 1 1 d DU
C91 C -0.109(2) 0.054(3) -0.1852(15) 0.201(13) Uani 1 1 d DU
H91A H -0.1325 -0.0078 -0.1981 0.242 Uiso 1 1 calc R
H91B H -0.1645 0.0952 -0.1911 0.242 Uiso 1 1 calc R
C9 C -0.0483(19) 0.082(3) -0.2438(11) 0.172(10) Uani 1 1 d DU
H9A H -0.0241 0.1445 -0.2321 0.206 Uiso 1 1 calc R
H9B H 0.0067 0.0409 -0.2401 0.206 Uiso 1 1 calc R
C4 C 0.0231(17) 0.1945(17) -0.4130(15) 0.130(7) Uani 1 1 d DU
H4A H 0.0791 0.2043 -0.4380 0.156 Uiso 1 1 calc R
H4B H 0.0432 0.1602 -0.3640 0.156 Uiso 1 1 calc R
C71 C -0.338(3) -0.174(2) -0.395(3) 0.232(15) Uani 1 1 d DU
H71A H -0.3773 -0.1755 -0.4482 0.278 Uiso 1 1 calc R
H71B H -0.3265 -0.2376 -0.3782 0.278 Uiso 1 1 calc R
C72 C -0.394(3) -0.129(3) -0.342(3) 0.28(2) Uani 1 1 d DU
H72A H -0.4495 -0.1661 -0.3386 0.427 Uiso 1 1 calc R
H72B H -0.4135 -0.0691 -0.3624 0.427 Uiso 1 1 calc R
H72C H -0.3545 -0.1235 -0.2904 0.427 Uiso 1 1 calc R
C102 C -0.3369(18) 0.165(3) -0.422(2) 0.235(13) Uani 1 1 d DU
H10A H -0.3670 0.1056 -0.4158 0.282 Uiso 1 1 calc R
H10B H -0.3727 0.1919 -0.4707 0.282 Uiso 1 1 calc R
C104 C -0.440(5) 0.191(5) -0.320(4) 0.42(3) Uani 1 1 d DU
H10C H -0.4488 0.2324 -0.2783 0.635 Uiso 1 1 calc R
H10D H -0.4275 0.1297 -0.2992 0.635 Uiso 1 1 calc R
H10E H -0.4976 0.1901 -0.3601 0.635 Uiso 1 1 calc R
C103 C -0.356(3) 0.223(3) -0.357(3) 0.293(18) Uani 1 1 d DU
H10F H -0.3682 0.2856 -0.3769 0.352 Uiso 1 1 calc R
H10G H -0.2983 0.2245 -0.3165 0.352 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Nb3 O8 93.9(7) . .
O7 Nb3 O9 101.2(8) . .
O8 Nb3 O9 96.4(7) . .
O7 Nb3 O1 86.4(6) . 3_554
O8 Nb3 O1 176.0(7) . 3_554
O9 Nb3 O1 87.4(6) . 3_554
O7 Nb3 O4 163.0(6) . .
O8 Nb3 O4 94.7(7) . .
O9 Nb3 O4 92.4(7) . .
O1 Nb3 O4 84.0(6) 3_554 .
O7 Nb3 O2 93.5(6) . .
O8 Nb3 O2 93.1(6) . .
O9 Nb3 O2 161.9(6) . .
O1 Nb3 O2 83.0(5) 3_554 .
O4 Nb3 O2 71.4(5) . .
O12 Re1 O10 111.7(10) . .
O12 Re1 O3 105.6(14) . .
O10 Re1 O3 111.9(11) . .
O12 Re1 O11 108.0(9) . .
O10 Re1 O11 107.2(8) . .
O3 Re1 O11 112.5(11) . .
O1 Nb2 O5 100.1(7) . .
O1 Nb2 O6 98.7(7) . .
O5 Nb2 O6 100.6(8) . .
O1 Nb2 O2 95.9(6) . .
O5 Nb2 O2 157.7(7) . .
O6 Nb2 O2 92.1(7) . .
O1 Nb2 O4 93.7(6) . .
O5 Nb2 O4 93.1(7) . .
O6 Nb2 O4 159.5(6) . .
O2 Nb2 O4 70.4(5) . .
O1 Nb2 O3 176.0(6) . .
O5 Nb2 O3 81.1(7) . .
O6 Nb2 O3 84.7(7) . .
O2 Nb2 O3 81.9(6) . .
O4 Nb2 O3 82.4(6) . .
Nb2 O1 Nb3 174.5(8) . 3_554
C2 O2 Nb3 124.7(13) . .
C2 O2 Nb2 125.6(13) . .
Nb3 O2 Nb2 109.4(6) . .
Re1 O3 Nb2 167.4(10) . .
C4 O4 Nb3 125.0(15) . .
C4 O4 Nb2 125.3(15) . .
Nb3 O4 Nb2 108.7(6) . .
C7 O7 Nb3 148.1(17) . .
C5 O5 Nb2 145.7(19) . .
C102 O8 Nb3 145(2) . .
C9 O9 Nb3 166.4(18) . .
C6 O6 Nb2 158(2) . .
O7 C7 C71 124(2) . .
C22 C21 C2 114.3(17) . .
C4 C41 C42 107.0(18) . .
O2 C2 C21 113.3(18) . .
C52 C51 C5 115(2) . .
C6 C61 C62 113.2(19) . .
O5 C5 C51 117(3) . .
O6 C6 C61 116(2) . .
C9 C91 C92 116(2) . .
O9 C9 C91 110(2) . .
O4 C4 C41 106.9(19) . .
C72 C71 C7 117(2) . .
O8 C102 C103 124(2) . .
C102 C103 C104 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb3 O7 1.857(16) .
Nb3 O8 1.861(16) .
Nb3 O9 1.875(15) .
Nb3 O1 2.097(14) 3_554
Nb3 O4 2.095(15) .
Nb3 O2 2.107(13) .
Re1 O12 1.668(12) .
Re1 O10 1.679(11) .
Re1 O3 1.687(15) .
Re1 O11 1.729(11) .
Nb2 O1 1.783(14) .
Nb2 O5 1.820(17) .
Nb2 O6 1.856(15) .
Nb2 O2 2.113(13) .
Nb2 O4 2.144(14) .
Nb2 O3 2.288(16) .
O1 Nb3 2.097(14) 3_554
O2 C2 1.414(16) .
O4 C4 1.390(17) .
O7 C7 1.355(18) .
O5 C5 1.353(18) .
O8 C102 1.365(17) .
O9 C9 1.371(16) .
O6 C6 1.377(16) .
C7 C71 1.486(18) .
C21 C22 1.502(18) .
C21 C2 1.503(18) .
C41 C4 1.528(19) .
C41 C42 1.55(2) .
C62 C61 1.510(19) .
C52 C51 1.47(2) .
C51 C5 1.503(19) .
C61 C6 1.483(19) .
C92 C91 1.478(18) .
C91 C9 1.479(19) .
C71 C72 1.45(2) .
C102 C103 1.45(2) .
C104 C103 1.51(2) .
