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_4339305
_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 H45 N4 Na4 O23.5 Sm2'
_chemical_formula_weight         1278.40
_chemical_name_common            'compound 2'
_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                99.286(3)
_cell_angle_beta                 99.113(3)
_cell_angle_gamma                108.721(3)
_cell_formula_units_Z            4
_cell_length_a                   17.003(3)
_cell_length_b                   17.453(3)
_cell_length_c                   20.335(3)
_cell_measurement_reflns_used    5524
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.79
_cell_volume                     5495.9(16)
_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 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker CCD 1K Area Detector'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36826
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'repeated and equivalent reflections'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.555
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         25371
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0972P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                17417
_reflns_number_total             25371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701366f-file001.cif
_cod_data_source_block           ihs45m
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5495.9(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H45 N4 Na4 O23.50 Sm2'
_cod_database_code               4339305