Gas Sorption, Second-Order Nonlinear Optics, and Luminescence Properties of a Series of Lanthanide-Organic Frameworks Based on Nanosized Tris((4-carboxyl)phenylduryl)amine Ligand
Yan-Ping He; Yan-Xi Tan; Jian Zhang; Inorganic Chemistry 52 (2013) 12758–12762; doi:10.1021/ic4020256

data_4336625
_publ_section_title
;
 Gas Sorption, Second-Order Nonlinear Optics, and Luminescence Properties
 of a Series of Lanthanide-Organic Frameworks Based on Nanosized
 Tris((4-carboxyl)phenylduryl)amine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12758
_journal_page_last               12762
_journal_paper_doi               10.1021/ic4020256
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C78 H50 Ce N2 O18'
_chemical_formula_weight         1443.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.7507(7)
_cell_length_b                   16.3257(3)
_cell_length_c                   13.1559(3)
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1204
_cell_measurement_theta_min      3.3566
_cell_volume                     7678.5(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9673
_diffrn_reflns_theta_full        76.20
_diffrn_reflns_theta_max         76.20
_diffrn_reflns_theta_min         4.49
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      1.2485(1)
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(6)
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0968P)^2^+15.5147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                5109
_reflns_number_total             5397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020256_si_002_2.cif
_cod_data_source_block           FIR-12
_cod_database_code               4336625