Molecular Ladders of Lanthanide-3-phenyl-4-benzoyl-5-isoxazolonate and Bis(2-(diphenylphosphino)phenyl) Ether Oxide Complexes: The Role of the Ancillary Ligand in the Sensitization of Eu3+and Tb3+Luminescence
Biju, S.; Reddy, M. L. P.; Cowley, Alan H.; Vasudevan, Kalyan V.; Crystal Growth & Design 9 (2009) 3562–; doi:10.1021/cg900304g

data_4509543
_publ_section_title
;
 Molecular Ladders of Lanthanide-3-phenyl-4-benzoyl-5-isoxazolonate and
 Bis(2-(diphenylphosphino)phenyl) Ether Oxide Complexes: The Role of the
 Ancillary Ligand in the Sensitization of Eu3+and Tb3+Luminescence
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3562
_journal_paper_doi               10.1021/cg900304g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C84 H58 N3 O12 P2 Tb'
_chemical_formula_sum            'C84 H58 N3 O12 P2 Tb'
_chemical_formula_weight         1522.27
_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                100.58(3)
_cell_angle_beta                 95.75(3)
_cell_angle_gamma                107.52(3)
_cell_formula_units_Z            2
_cell_length_a                   12.377(3)
_cell_length_b                   12.833(3)
_cell_length_c                   23.510(5)
_cell_measurement_reflns_used    301
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3452.0(16)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.1254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22121
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.921
_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    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         15625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+2.2230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                10462
_reflns_number_total             15625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900304gsup2.cif
_cod_data_source_block           sbkv109b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3451.8(12)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509543