Extended Rodlike Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions
Homayoun Nozary; Claude Piguet; Jean-Pierre Rivera; Paul Tissot; Gérald Bernardinelli; Nathalie Vuillermet; Jacques Weber; Jean-Claude G. Bünzli; Inorganic Chemistry 39 (2000) 5286–5298; doi:10.1021/ic000338u

data_4321540
_publ_contact_author
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     Dr G\'erald Bernardinelli
     Laboratoire de Cristallographie
     Universit\'e de Gen\`eve
     24, quai E. Ansermet
     CH - 1211 Gen\`eve 4
     Switzerland
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_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '41 (22) 702 61 08'
_publ_contact_author_phone       '41 (22) 702 62 02'
_publ_section_title
;
 Extended Rodlike Polyaromatic Receptors with Bent Tridentate Units
 Complexed to Lanthanide Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5286
_journal_page_last               5298
_journal_paper_doi               10.1021/ic000338u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[Lu(C61H81N5O4)(CF3CO2)3]2'
_chemical_formula_sum            'C134 H162 F18 Lu2 N10 O20'
_chemical_formula_weight         2924.7
_chemical_name_systematic
;
Bis{2,6-Bis-[1-ethyl-6-(4-dodecyloxy)benzyloxy-benzimidazol-2-yl]-
pyridine-tristrifluoroacetato-Lutecium(III)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1999-02-16
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2000-03-03
_cell_angle_alpha                110.600(10)
_cell_angle_beta                 102.78(2)
_cell_angle_gamma                97.880(10)
_cell_formula_units_Z            1
_cell_length_a                   13.964(3)
_cell_length_b                   14.217(3)
_cell_length_c                   18.661(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    200
_cell_measurement_theta_max      22
_cell_measurement_theta_min      19.5
_cell_volume                     3286.8(12)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       Stoe_Stadi-4
_computing_data_reduction        xtal_REFCAL_LSABS__SORTRF
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    multan_87
_diffrn_measurement_device_type  Stoe_Stadi-4_4-circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8464
_diffrn_reflns_theta_max         54.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  .736348
_exptl_absorpt_correction_T_min  .348592
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   xtal_lsabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.187
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       190(57)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.68(2)
_refine_ls_hydrogen_treatment    caculated
_refine_ls_number_parameters     830
_refine_ls_number_reflns         6537
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0001(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .048
_reflns_number_gt                6537
_reflns_number_total             8062
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            ic000338u_2.cif
_cod_data_source_block           HONA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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 

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_formula_sum        'C134 H162 O20 N10 F18 Lu2'
_cod_database_code               4321540