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_7221760
_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            'C21 H45 Ce N3 Na3 O30'
_chemical_formula_weight         1028.68
_chemical_name_systematic        '[Na6(H2O)12Ce2(dipic)6]?21H2O '
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-05 deposited with the CCDC.
2015-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   15.4098(6)
_cell_length_b                   15.4098(6)
_cell_length_c                   55.880(4)
_cell_measurement_reflns_used    7304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.64
_cell_volume                     11491.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            36178
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.957
_diffrn_reflns_theta_min         1.691
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.787581
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS absorption correction - V2.10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             6276
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.200
_refine_diff_density_max         7.129
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2508
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.179
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.1037
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3783
_refine_ls_wR_factor_ref         0.4227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2045
_reflns_number_total             2508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00843c2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
Adding full bibliography for 7221757--7221760.cif.

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H90 Ce2 N6 Na6 O60'
_cod_original_formula_weight         2057.37
_cod_original_formula_units_Z            6
_cod_original_cell_volume        11491.7(12)
_cod_database_code               7221760
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              60726