Supramolecular assemblies involving metal‒organic ring interactions: heterometallic Cu(ii)‒Ln(iii) two-dimensional coordination polymers
Konidaris, Konstantis F.; Morrison, Christine N.; Servetas, John G.; Haukka, Matti; Lan, Yanhua; Powell, Annie K.; Plakatouras, John C.; Kostakis, George E.; CrystEngComm 14 (2012) 1842–; doi:10.1039/c2ce06180e

data_7207419
_publ_section_title
;
 Supramolecular assemblies involving metal--organic ring interactions:
 heterometallic Cu(ii)--Ln(iii) two-dimensional coordination polymers
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1842
_journal_paper_doi               10.1039/c2ce06180e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C21 H36 Cu3 Nd2 N6 O27), 11(H2 O)'
_chemical_formula_sum            'C42 H94 Cu6 N12 Nd4 O65'
_chemical_formula_weight         2765.49
_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
_cell_angle_alpha                73.70(3)
_cell_angle_beta                 72.87(3)
_cell_angle_gamma                79.78(3)
_cell_formula_units_Z            1
_cell_length_a                   11.190(2)
_cell_length_b                   13.181(3)
_cell_length_c                   15.356(3)
_cell_measurement_reflns_used    25641
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2066.3(8)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1b (Crystal Impact GbR, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36216
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    4.102
_exptl_absorpt_correction_T_max  0.6680
_exptl_absorpt_correction_T_min  0.4669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0444P)^2^+2.1572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                7334
_reflns_number_total             9405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06180e.txt
_cod_data_source_block           2
_cod_original_cell_volume        2066.5(7)
_cod_database_code               7207419