A [Ce21] Keplerate
Canaj, Angelos; Siczek, Milosz; Lis, Tadeusz; Murrie, Mark; Brechin, Euan K.; Milios, Constantinos J.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01883E

data_7043180
_publ_section_title
;
 A [Ce21] Keplerate
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01883E
_journal_year                    2017
_chemical_formula_sum            'C192 H248.6 Ce21 N21 O118.8'
_chemical_formula_weight         7694.02
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                106.55(3)
_cell_angle_beta                 106.55(3)
_cell_angle_gamma                106.55(3)
_cell_formula_units_Z            1
_cell_length_a                   20.830(5)
_cell_length_b                   20.830(5)
_cell_length_c                   20.830(5)
_cell_measurement_reflns_used    8345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8128
_cell_measurement_theta_min      2.8494
_cell_volume                     7617(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.866
_diffrn_reflns_theta_min         2.856
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             3716
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         14429
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+35.7787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8254
_reflns_number_total             14429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01883e2.cif
_cod_data_source_block           at1875ta
_cod_original_cell_volume        7617(6)
_cod_original_formula_sum        'C192 H248.60 Ce21 N21 O118.80'
_cod_database_code               7043180
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              71833