Constructing heterometallic frameworks with highly connected topology based on edge-to-edge hexanuclear lanthanide clusters
Fang, Wei-Hui; Yang, Guo-Yu; CrystEngComm 16 (2014) 1885–; doi:10.1039/c3ce42224k

data_7213734
_publ_section_title
;
 Constructing heterometallic frameworks with highly connected topology
 based on edge-to-edge hexanuclear lanthanide clusters
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1885
_journal_paper_doi               10.1039/c3ce42224k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C168 H142 Cl2 Cu14 I12 N14 O53 Sm6'
_chemical_formula_weight         6590.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.0670(10)
_cell_angle_beta                 85.012(2)
_cell_angle_gamma                71.920(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2148(2)
_cell_length_b                   17.3605(2)
_cell_length_c                   26.9709(5)
_cell_measurement_reflns_used    24585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3862
_cell_measurement_theta_min      2.7943
_cell_volume                     4956.70(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50878
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.709
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2377
_refine_ls_number_reflns         28838
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                26399
_reflns_number_total             28838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42224k.txt
_cod_data_source_block           2
_cod_original_cell_volume        4956.71(14)
_cod_original_sg_symbol_H-M      p1
_cod_database_code               7213734