Spherical octanuclear clusters in a Na‒Ln‒dipic system ‒ encapsulation of a nitrate ion and incorporation of water nonamers and dodecamers
Elahi, Syed Meheboob; Rajasekharan, M. V.; CrystEngComm 17 (2015) 7191–; doi:10.1039/C5CE00843C

data_7221757
_publ_section_title
;
 Spherical octanuclear clusters in a Na--Ln--dipic system -- encapsulation
 of a nitrate ion and incorporation of water nonamers and dodecamers
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7191
_journal_paper_doi               10.1039/C5CE00843C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42 H79 Ce2 N7 Na6 O57'
_chemical_formula_weight         2012.30
_chemical_name_systematic        'H[Na6(H2O)12Ce2(dipic)6(NO3)]?18H2O '
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-08-05 deposited with the CCDC.
2015-08-07 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_volume                     11605(5)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0128
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            42301
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details   'SADABS absorption correction - V2.10'
_exptl_crystal_colour            yellow
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+137.1359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2881
_reflns_number_total             3183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00843c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7221757--7221760.cif.'
_cod_original_cell_volume        11605(8)
_cod_database_code               7221757
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              11141