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_7213733
_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            'C74 H63 Cl Cu5 I4 N6 O25 Sm3'
_chemical_formula_weight         2748.10
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.3640(10)
_cell_angle_beta                 97.7940(10)
_cell_angle_gamma                100.390(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1699(2)
_cell_length_b                   14.0489(3)
_cell_length_c                   27.7447(3)
_cell_measurement_reflns_used    31653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9018
_cell_measurement_theta_min      3.2959
_cell_volume                     4113.77(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68085
_diffrn_reflns_theta_full        75.41
_diffrn_reflns_theta_max         75.41
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    29.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2618
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.218
_refine_diff_density_max         3.574
_refine_diff_density_min         -5.059
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         16430
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1288P)^2^+59.5384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                13602
_reflns_number_total             16430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42224k.txt
_cod_data_source_block           1
_cod_original_cell_volume        4113.76(12)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7213733