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_4321539
_publ_contact_author
;
     Dr G\'erald Bernardinelli
     Laboratoire de Cristallographie
     Universit\'e de Gen\`eve
     24, quai E. Ansermet
     CH - 1211 Gen\`eve 4
     Switzerland
;
_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)(NO3)3(CH3CN)
_chemical_formula_sum            'C63 H84 Lu N9 O13'
_chemical_formula_weight         1350.4
_chemical_name_systematic
;
2,6-Bis-[1-ethyl-6-(4-dodecyloxy)benzyloxy-benzimidazol-2-yl]-
pyridine-trisnitrato-Lutecium(III) mono-acetonitrile.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1998-12-08
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2000-03-06
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.279(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.726(3)
_cell_length_b                   19.081(3)
_cell_length_c                   34.639(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15.5
_cell_volume                     6428(2)
_computing_cell_refinement       xta_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  .042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8443
_diffrn_reflns_theta_max         54.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_T_max  .847615
_exptl_absorpt_correction_T_min  .329084
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   xtal_lsabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.046
_refine_diff_density_max         .94
_refine_diff_density_min         -1.029
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       218(127)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.52(2)
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     776
_refine_ls_number_reflns         5325
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .054
_reflns_number_gt                5325
_reflns_number_total             7857
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            ic000338u_1.cif
_cod_data_source_block           ZARY
_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_cell_volume        6428(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C63 H84 O13 N9 Lu'
_cod_database_code               4321539