Novel Polyoxometalate-Templated, 3-D Supramolecular Networks Based on Lanthanide Dimers: Synthesis, Structure, and Fluorescent Properties of [Ln2(DNBA)4(DMF)8][Mo6O19] (DNBA = 3,5-Dinitrobenzoate)
Xiuli Wang; Yaqin Guo; Yangguang Li; Enbo Wang; Changwen Hu; Ninghai Hu; Inorganic Chemistry 42 (2003) 4135–4140; doi:10.1021/ic0342447

data_4313849
_publ_section_title
;
 Novel Polyoxometalate-Templated, 3-D Supramolecular Networks Based on
 Lanthanide Dimers: Synthesis, Structure, and Fluorescent Properties of
 [Ln2(DNBA)4(DMF)8][Mo6O19] (DNBA = 3,5-Dinitrobenzoate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4135
_journal_page_last               4140
_journal_paper_doi               10.1021/ic0342447
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C52 H68 Ce2 Mo6 N16 O51'
_chemical_formula_weight         2589.10
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.652(2)
_cell_angle_beta                 101.030(2)
_cell_angle_gamma                115.683(2)
_cell_formula_units_Z            1
_cell_length_a                   13.2731(9)
_cell_length_b                   13.8730(7)
_cell_length_c                   14.2067(6)
_cell_measurement_reflns_used    16053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.36
_cell_volume                     2175.0(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16053
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                7699
_reflns_number_total             9888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0342447si20030306_082131.cif
_cod_data_source_block           cemo6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313849