Synthesis, Crystal Structure, and Photoluminescence of Homodinuclear Lanthanide 4-(Dibenzylamino)benzoate Complexes
A. R. Ramya; M. L. P. Reddy; Alan H. Cowley; Kalyan V. Vasudevan; Inorganic Chemistry 49 (2010) 2407–2415; doi:10.1021/ic902257u

data_4315035
_publ_contact_author_address
;
   Chemical Sciences and Technology Division
   National Institute for Interdisciplinary Science & Technology (NIIST)
   Thiruvananthapuram-695 019, India
;
_publ_contact_author_name
;
M.L.P. Reddy
;
_publ_section_title
;
 Synthesis, Crystal Structure, and Photoluminescence of Homodinuclear
 Lanthanide 4-(Dibenzylamino)benzoate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2407
_journal_page_last               2415
_journal_paper_doi               10.1021/ic902257u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C130 H136 N6 O22 S2 Tb2'
_chemical_formula_sum            'C130 H136 N6 O22 S2 Tb2'
_chemical_formula_weight         2516.41
_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
;
manual editing of the .cif file 
created by SHELXTL Ver. 6.10 
;
_cell_angle_alpha                84.971(5)
_cell_angle_beta                 82.794(5)
_cell_angle_gamma                87.271(5)
_cell_formula_units_Z            1
_cell_length_a                   9.829(5)
_cell_length_b                   17.180(5)
_cell_length_c                   17.816(5)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2971.2(19)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scan
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17741
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+1.1208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                9727
_reflns_number_total             11607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902257u_si_002.cif
_cod_data_source_block           squeezed183
_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_original_sg_symbol_Hall     -P1
_cod_database_code               4315035