Encapsulation of atmospheric CO2 by a self-assembled decanuclear cadmium complex via unfamiliar perchlorato and carbonato bridges
Ana M. Garcia-Deibe; Cristina Portela-Garcia; Matilde Fondo; Antonio J. Mota; Jesus Sanmartin-Matalobos; Chem.Commun. 48 (2012) 9915–; doi:10.1039/c2cc35171d

data_7108391
_publ_section_title
;
 Encapsulation of atmospheric CO2 by a self-assembled decanuclear cadmium
 complex via unfamiliar perchlorato and carbonato bridges
;
_journal_name_full               Chem.Commun.
_journal_page_first              9915
_journal_paper_doi               10.1039/c2cc35171d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'2(C101 H76 Cd10 Cl2 N30 O21), 4(Cl O4), 2(C H4 O), 11(H2 O)'
_chemical_formula_sum            'C204 H182 Cd20 Cl8 N60 O71'
_chemical_formula_weight         7141.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.700(2)
_cell_angle_beta                 86.475(2)
_cell_angle_gamma                65.444(2)
_cell_formula_units_Z            1
_cell_length_a                   16.4976(6)
_cell_length_b                   17.7965(6)
_cell_length_c                   24.6568(9)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.26
_cell_volume                     6567.9(4)
_computing_cell_refinement       'APEX2 v2009-3.0 (BRUKER AXS, Madison, 2009)'
_computing_data_collection       'APEX2 v2009-3.0 (BRUKER AXS, Madison, 2009)'
_computing_data_reduction        'APEX2 v2009-3.0 (BRUKER AXS, Madison, 2009)'
_computing_molecular_graphics    'Mercury 3.0.1 (CCDC, 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            98575
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3490
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.250
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 20688 Friedel pairs'
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1736
_refine_ls_number_reflns         47940
_refine_ls_number_restraints     7355
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2831
_reflns_number_gt                26158
_reflns_number_total             47940
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc35171d.txt
_cod_data_source_block           1
_cod_database_code               7108391