A Series of Lanthanide-Based Cluster Organic Frameworks Made of Heptanuclear Trigonal-Prismatic Cluster Units
Wei-Hui Fang; Lin Cheng; Ling Huang; Guo-Yu Yang; Inorganic Chemistry 52 (2013) 6–8; doi:10.1021/ic301963v

data_4331710
_publ_contact_author_address
; State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the structure of matter
Chinese Academy of Sciences
Fuzhou, Fujian 350002
P. R. China
;
_publ_contact_author_email       ygy@fjirsm.ac.cn
_publ_contact_author_fax         '86 591 83710051'
_publ_contact_author_name        'Professor Guo-Yu Yang'
_publ_contact_author_phone       '86 591 83710051'
_publ_section_title
;
 A Series of Lanthanide-Based Cluster Organic Frameworks Made of
 Heptanuclear Trigonal-Prismatic Cluster Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6
_journal_page_last               8
_journal_paper_doi               10.1021/ic301963v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C144 H131 Cl4 Gd7 N12 O60'
_chemical_formula_weight         4232.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   17.061(2)
_cell_length_b                   17.061(2)
_cell_length_c                   14.757(3)
_cell_measurement_reflns_used    10098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.3876
_cell_volume                     3720.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  SATURN70
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32127
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.246
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2075
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.218
_refine_diff_density_max         1.859
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+40.7176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                5353
_reflns_number_total             5667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301963v_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        3719.9(11)
_cod_database_code               4331710