Coordination of rare earth element cations on the surface of silica-derived nanoadsorbents.
Polido Legaria, E.; Saldan, I.; Svedlindh, P.; Wetterskog, E.; Gunnarsson, K.; Kessler, V. G.; Seisenbaeva, G. A.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1312–1320; doi:10.1039/c7dt04388k

data_7045059
_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
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_cell_measurement_reflns_used    4612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.15
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_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
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_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.974
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6914
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.313
_diffrn_source                   'Sealed tube'
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_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
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_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0228P)^2^+28.8620P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.429
_shelx_estimated_absorpt_t_max   0.690
_exptl_absorpt_special_details   'Bruker SADABS'
_shelx_res_checksum              25115
_shelx_fab_checksum              31729