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_4339308
_publ_section_title
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 Luminescent dinuclear lanthanide complexes of 5-Me-HXTA.
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_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 H33.75 Dy2 N4 Na4 O31.13'
_chemical_formula_weight         1413.36
_chemical_name_common            'compound 5'
_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                94.8640(10)
_cell_angle_beta                 99.3070(10)
_cell_angle_gamma                108.6030(10)
_cell_formula_units_Z            8
_cell_length_a                   16.9031(8)
_cell_length_b                   17.4094(8)
_cell_length_c                   39.6714(18)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.63
_cell_volume                     10801.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker CCD 1K Diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            72357
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'repeated and equivalent reflections'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5526
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         6.357
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2752
_refine_ls_number_reflns         49671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0647
_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^)+(0.1144P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                31749
_reflns_number_total             49671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701366f-file001.cif
_cod_data_source_block           ihs38s
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339308