CO2 as a reaction ingredient for the construction of metal cages: a carbonate-panelled [Gd6Cu3] tridiminished icosahedron
Thomas N. Hooper; Ross Inglis; Maria A. Palacios; Gary S. Nichol; Mateusz B. Pitak; Simon J. Coles; Giulia Lorusso; Marco Evangelisti; Euan K. Brechin; Chem.Commun. 50 (2014) 3498–; doi:10.1039/c4cc00141a

data_7112113
_publ_section_title
;
 CO2 as a reaction ingredient for the construction of metal cages: a
 carbonate-panelled [Gd6Cu3] tridiminished icosahedron
;
_journal_name_full               Chem.Commun.
_journal_page_first              3498
_journal_paper_doi               10.1039/c4cc00141a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C73 H115 Cu3 N3 O40 Y6'
_chemical_formula_sum            'C73 H115 Cu3 N3 O40 Y6'
_chemical_formula_weight         2398.75
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     charge-flipping
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   22.1594(5)
_cell_length_b                   22.1594(5)
_cell_length_c                   27.1020(7)
_cell_measurement_reflns_used    13373
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.8520
_cell_measurement_theta_min      3.1590
_cell_volume                     11525.2(5)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61513
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.808
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_crystal_colour
;
blue
;
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description
;
block
;
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.186
_refine_diff_density_max         4.242
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0913P)^2^+102.8343P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5370
_reflns_number_total             7049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc00141a3.cif
_cod_data_source_block           eb3024
_cod_original_cell_volume        11525.2(6)
_cod_database_code               7112113
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.554
_shelxl_version_number           2012-9
_shelx_res_checksum              21485