Luminescent dinuclear lanthanide complexes of 5-Me-HXTA.
Natrajan, Louise S.; Timmins, Phillipa L.; Lunn, Matthew; Heath, Sarah L.; Inorganic chemistry 46 (2007) 10877–10886; doi:10.1021/ic701366f

data_4339311
_publ_section_title
;
 Luminescent dinuclear lanthanide complexes of 5-Me-HXTA.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10877
_journal_page_last               10886
_journal_paper_doi               10.1021/ic701366f
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H74.5 N4 Na4 O29.5 Yb2'
_chemical_formula_weight         1449.52
_chemical_name_common            'Compound 8'
_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                99.758(6)
_cell_angle_beta                 98.158(6)
_cell_angle_gamma                108.341(3)
_cell_formula_units_Z            4
_cell_length_a                   16.9226(10)
_cell_length_b                   17.0690(10)
_cell_length_c                   20.2256(15)
_cell_measurement_reflns_used    13865
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.90
_cell_measurement_theta_min      2.53
_cell_volume                     5344.8(6)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd, Version 1.71.30.2'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd, Version 1.71.30.2'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd, Version 1.71.30.2'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.2862
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50944
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    3.603
_exptl_absorpt_correction_T_max  1.066
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical using spherical harmonics'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2906
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.012
_refine_diff_density_min         -3.577
_refine_diff_density_rms         0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         31023
_refine_ls_number_restraints     942
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                12157
_reflns_number_total             31023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701366f-file001.cif
_cod_data_source_block           osf11pb1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H74.50 N4 Na4 O29.50 Yb2'
_cod_database_code               4339311