Transmetalation of a Dodecahedral Na9 Aggregate-Based Polymer: A Facile Route to Water Stable Cu(II) Coordination Networks.
Chen, Jin-Xiang; Chen, Ming; Ding, Ni-Ni; Chen, Wen-Hua; Zhang, Wen-Hua; Hor, T. S. Andy; Young, David J.; Inorganic chemistry 53 (2014) 7446–7454; doi:10.1021/ic500789w

data_4340100
_publ_section_title
;
 Transmetalation of a Dodecahedral Na9 Aggregate-Based Polymer: A Facile
 Route to Water Stable Cu(II) Coordination Networks.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7446
_journal_page_last               7454
_journal_paper_doi               10.1021/ic500789w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C90 H90 Cu6 N6 O54'
_chemical_formula_sum            'C90 H90 Cu6 N6 O54'
_chemical_formula_weight         2500.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2014-06-01 # Formatted by publCIF
;
_cell_angle_alpha                70.344(8)
_cell_angle_beta                 82.436(9)
_cell_angle_gamma                77.001(9)
_cell_formula_units_Z            1
_cell_length_a                   10.245(6)
_cell_length_b                   18.977(11)
_cell_length_c                   20.427(11)
_cell_measurement_reflns_used    8127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.32
_cell_volume                     3637(4)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega 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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.1506
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24514
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         14103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.1151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                8598
_reflns_number_total             14103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500789w_si_002.cif
_cod_data_source_block           cpx2
_cod_depositor_comments
'Adding full bibliography for 4340099--4340103.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340100