#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:16:42 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229536 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/50/7045059.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_7045059
loop_
_publ_author_name
'Polido Legaria, E.'
'Saldan, I.'
'Svedlindh, P.'
'Wetterskog, E.'
'Gunnarsson, K.'
'Kessler, V. G.'
'Seisenbaeva, G. A.'
_publ_section_title
;
 Coordination of rare earth element cations on the surface of
 silica-derived nanoadsorbents.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1312
_journal_page_last               1320
_journal_paper_doi               10.1039/c7dt04388k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C16 H40 N12 Nd4 O52'
_chemical_formula_weight         1809.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-14 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.498(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.639(3)
_cell_length_b                   8.491(2)
_cell_length_c                   17.931(5)
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      3.21
_cell_volume                     1455.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6914
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.301
_diffrn_reflns_theta_min         3.313
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    3.638
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+28.8620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1911
_reflns_number_total             1941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04388k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045059.cif.
;
_cod_original_cell_volume        1455.1(7)
_cod_database_code               7045059
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.429
_shelx_estimated_absorpt_t_max   0.690
_exptl_absorpt_special_details   'Bruker SADABS'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd01 Nd 0.30247(3) 0.500000 0.21259(2) 0.01682(16) Uani 1 2 d S T P . .
O002 O 0.3372(8) 0.500000 0.3526(4) 0.0427(16) Uani 1 2 d S T P . .
N003 N 0.8355(6) 0.500000 0.3511(3) 0.0218(12) Uani 1 2 d S T P . .
H00A H 0.842744 0.415741 0.380892 0.026 Uiso 0.5 1 calc R U P . .
H00B H 0.842744 0.584259 0.380892 0.026 Uiso 0.5 1 calc R U P . .
C004 C 0.6933(7) 0.500000 0.3092(5) 0.0240(14) Uani 1 2 d S T P . .
H00C H 0.687769 0.414059 0.273272 0.029 Uiso 0.5 1 calc R U P B .
H00D H 0.628051 0.476517 0.344511 0.029 Uiso 0.5 1 calc R U P . .
C005 C 0.9569(7) 0.500000 0.3091(5) 0.0259(15) Uani 1 2 d S T P . .
H00E H 0.945471 0.586960 0.273766 0.031 Uiso 0.5 1 calc R U P B .
H00F H 1.039491 0.522073 0.344542 0.031 Uiso 0.5 1 calc R U P . .
O007 O 0.9029(7) 0.2472(9) 0.2683(5) 0.0264(15) Uani 0.5 1 d . . P A -1
O009 O 0.7274(7) 0.7549(9) 0.2683(4) 0.0249(15) Uani 0.5 1 d . . P B -1
O00A O 1.0939(8) 0.3581(11) 0.2374(5) 0.0343(19) Uani 0.5 1 d . . P A -1
C00B C 0.6457(10) 0.6402(11) 0.2691(5) 0.0183(17) Uani 0.5 1 d . . P B -1
O00C O 0.5197(8) 0.6437(10) 0.2364(5) 0.0316(17) Uani 0.5 1 d . . P B -1
C00E C 0.9843(10) 0.3608(11) 0.2681(5) 0.0199(18) Uani 0.5 1 d . . P A -1
N2 N 0.3603(15) 0.718(2) 0.0969(10) 0.067(3) Uani 0.5 1 d D U P B 1
O3 O 0.4638(10) 0.6146(13) 0.1217(6) 0.050(2) Uani 0.5 1 d D U P B 1
O4 O 0.390(2) 0.838(3) 0.0509(11) 0.097(5) Uani 0.5 1 d D U P B 1
O5 O 0.2319(16) 0.712(2) 0.1149(9) 0.070(3) Uani 0.5 1 d D U P B 1
N1 N 0.1847(15) 0.717(2) 0.0963(10) 0.070(3) Uani 0.5 1 d D U P B 2
O2 O 0.3229(16) 0.712(2) 0.1144(9) 0.067(3) Uani 0.5 1 d D U P B 2
O6 O 0.133(2) 0.836(2) 0.0510(11) 0.104(5) Uani 0.5 1 d D U P B 2
O7 O 0.0942(10) 0.6121(14) 0.1215(6) 0.054(2) Uani 0.5 1 d D U P B 2
O0AA O 0.358(3) 0.936(2) 0.0414(13) 0.129(8) Uani 0.5 1 d . . P C -2
O1AA O 0.173(2) 0.921(3) 0.0434(13) 0.128(8) Uani 0.5 1 d . U P D -1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
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
O00C Nd01 O002 79.8(3) . .
O00C Nd01 O5 84.9(4) . .
O002 Nd01 O5 133.1(4) . .
O00C Nd01 O5 128.9(4) . 6_565
O002 Nd01 O5 133.1(4) . 6_565
O5 Nd01 O5 90.3(9) . 6_565
O002 Nd01 O2 133.3(4) . .
O00C Nd01 O2 109.7(4) . 6_565
O002 Nd01 O2 133.3(4) . 6_565
O5 Nd01 O2 93.6(5) . 6_565
O5 Nd01 O2 19.9(5) 6_565 6_565
O00C Nd01 O3 73.9(3) . 6_565
O002 Nd01 O3 128.5(3) . 6_565
O5 Nd01 O3 87.8(4) . 6_565
O5 Nd01 O3 55.1(4) 6_565 6_565
O00C Nd01 O3 48.8(3) . .
O002 Nd01 O3 128.5(3) . .
O5 Nd01 O3 55.1(4) . .
O5 Nd01 O3 87.8(4) 6_565 .
O3 Nd01 O3 44.2(5) 6_565 .
O002 Nd01 O7 128.7(3) . .
O2 Nd01 O7 55.2(5) . .
O2 Nd01 O7 87.0(4) 6_565 .
O00C Nd01 O7 151.4(3) . 6_565
O002 Nd01 O7 128.7(3) . 6_565
O5 Nd01 O7 73.2(5) . 6_565
O5 Nd01 O7 36.1(5) 6_565 6_565
O2 Nd01 O7 87.0(4) . 6_565
O2 Nd01 O7 55.2(5) 6_565 6_565
O3 Nd01 O7 86.8(4) 6_565 6_565
O3 Nd01 O7 102.7(3) . 6_565
O7 Nd01 O7 43.0(5) . 6_565
O00C Nd01 N2 63.8(4) . .
O002 Nd01 N2 135.3(4) . .
O5 Nd01 N2 27.2(3) . .
O5 Nd01 N2 91.1(7) 6_565 .
O3 Nd01 N2 66.4(4) 6_565 .
O3 Nd01 N2 28.1(3) . .
O00C Nd01 N2 101.9(3) . 6_565
O002 Nd01 N2 135.3(4) . 6_565
O5 Nd01 N2 91.1(7) . 6_565
O5 Nd01 N2 27.2(3) 6_565 6_565
O3 Nd01 N2 28.1(3) 6_565 6_565
O3 Nd01 N2 66.4(4) . 6_565
N2 Nd01 N2 79.7(7) . 6_565
C004 N003 C005 119.1(6) . .
C004 N003 H00A 107.5 . .
C005 N003 H00A 107.5 . .
C004 N003 H00B 107.5 . .
C005 N003 H00B 107.5 . .
H00A N003 H00B 107.0 . .
C00B C004 N003 118.1(5) . .
C00B C004 H00C 107.8 . .
N003 C004 H00C 107.8 . .
C00B C004 H00D 107.8 . .
N003 C004 H00D 107.8 . .
H00C C004 H00D 107.1 . .
C00B C004 H00C 19.4(5) . 6_565
N003 C004 H00C 107.8(2) . 6_565
H00C C004 H00C 97.6 . 6_565
H00D C004 H00C 127.2 . 6_565
C00B C004 H00D 88.0(5) . 6_565
N003 C004 H00D 107.8(4) . 6_565
H00C C004 H00D 127.2 . 6_565
H00D C004 H00D 23.7 . 6_565
H00C C004 H00D 107.1 6_565 6_565
C00E C005 N003 118.3(5) . .
C00E C005 H00E 107.7 . .
N003 C005 H00E 107.7 . .
C00E C005 H00F 107.7 . .
N003 C005 H00F 107.7 . .
H00E C005 H00F 107.1 . .
C00E C005 H00E 18.3(5) . 6_565
N003 C005 H00E 107.7(2) . 6_565
H00E C005 H00E 99.1 . 6_565
H00F C005 H00E 126.0 . 6_565
C00E C005 H00F 89.2(5) . 6_565
N003 C005 H00F 107.7(4) . 6_565
H00E C005 H00F 126.0 . 6_565
H00F C005 H00F 22.3 . 6_565
H00E C005 H00F 107.1 6_565 6_565
C00E O007 H00E 23.7(5) . 6_565
O009 C00B O00C 122.5(9) . .
O009 C00B C004 119.3(8) . .
O00C C00B C004 118.1(8) . .
O009 C00B H00C 100.3(12) . 6_565
O00C C00B H00C 130.4(13) . 6_565
C004 C00B H00C 31.8(7) . 6_565
C00B O00C Nd01 145.1(7) . .
O007 C00E O00A 123.7(10) . .
O007 C00E C005 118.6(8) . .
O00A C00E C005 117.6(8) . .
O007 C00E H00E 99.5(12) . 6_565
O00A C00E H00E 132.1(14) . 6_565
C005 C00E H00E 30.7(8) . 6_565
O5 N2 O4 116.9(14) . .
O5 N2 O3 124.7(13) . .
O4 N2 O3 118.4(12) . .
O5 N2 Nd01 61.7(9) . .
O4 N2 Nd01 171.2(13) . .
O3 N2 Nd01 63.5(7) . .
N2 O3 Nd01 88.4(7) . .
N2 O5 Nd01 91.1(10) . .
O2 N1 O6 116.4(14) . .
O2 N1 O7 124.5(13) . .
O6 N1 O7 119.1(13) . .
O2 N1 Nd01 61.4(8) . .
O6 N1 Nd01 170.5(13) . .
O7 N1 Nd01 63.6(7) . .
N1 O2 Nd01 91.3(9) . .
N1 O7 Nd01 88.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd01 O00C 2.413(8) .
Nd01 O002 2.489(6) .
Nd01 O5 2.544(16) .
Nd01 O5 2.544(16) 6_565
Nd01 O2 2.545(15) .
Nd01 O2 2.545(15) 6_565
Nd01 O3 2.585(9) 6_565
Nd01 O3 2.585(9) .
Nd01 O7 2.598(9) .
Nd01 O7 2.598(9) 6_565
Nd01 N2 2.888(15) .
Nd01 N2 2.888(15) 6_565
N003 C004 1.475(9) .
N003 C005 1.472(9) .
N003 H00A 0.8900 .
N003 H00B 0.8900 .
C004 C00B 1.435(10) .
C004 H00C 0.9700 .
C004 H00D 0.9700 .
C004 H00C 0.9700 6_565
C004 H00D 0.9700 6_565
C005 C00E 1.435(11) .
C005 H00E 0.9700 .
C005 H00F 0.9700 .
C005 H00E 0.9701 6_565
C005 H00F 0.9700 6_565
O007 C00E 1.243(12) .
O009 C00B 1.253(11) .
O00A C00E 1.253(12) .
C00B O00C 1.278(12) .
N2 O5 1.319(14) .
N2 O4 1.364(15) .
N2 O3 1.359(14) .
N1 O2 1.330(14) .
N1 O6 1.353(15) .
N1 O7 1.362(15) .
