Syntheses, structures and luminescent properties of decorated lanthanide metal-organic frameworks of (E)-4,4'-(ethene-1,2-diyl)dibenzoic acids
Li, Yu; Song, Datong; CrystEngComm 13 (2011) 1821–1830; doi:10.1039/c0ce00750a

data_7210542
_publ_section_title
;
 Syntheses, structures and luminescent properties of decorated lanthanide
 metal-organic frameworks of (E)-4,4'-(ethene-1,2-diyl)dibenzoic acids
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1821
_journal_page_last               1830
_journal_paper_doi               10.1039/c0ce00750a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C38 H57 O13 S7 Tb'
_chemical_formula_weight         1105.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.6030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.6859(5)
_cell_length_b                   16.9435(4)
_cell_length_c                   28.0346(6)
_cell_measurement_reflns_used    13994
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.16
_cell_volume                     12882.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13994
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_correction_T_min  0.7909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         13994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0547
_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^)+(0.1067P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                9772
_reflns_number_total             13994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00750a.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210542