Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide Podates: Consequences on the Thermodynamic, Structural, Electronic, and Photophysical Properties
Jean-Michel Senegas; Gérald Bernardinelli; Daniel Imbert; Jean-Claude G. Bünzli; Pierre-Yves Morgantini; Jacques Weber; Claude Piguet; Inorganic Chemistry 42 (2003) 4680–4695; doi:10.1021/ic034231t

data_4313932
_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
;
 Connecting Terminal Carboxylate Groups in Nine-Coordinate Lanthanide
 Podates: Consequences on the Thermodynamic, Structural, Electronic, and
 Photophysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4680
_journal_page_last               4695
_journal_paper_doi               10.1021/ic034231t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Lu N (C10 H10 N3 O3)3 (H2 O)7'
_chemical_formula_sum            'C30 H44 Lu N7 O16'
_chemical_formula_weight         933.8
_chemical_name_systematic
;
Hepta-aquo Tris{2-[N-methylcarbamoyl-(6-pyridinecarboxylate-2)ethyl]amine} 
Lutecium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2002-06-04
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-02-21
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.738(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.0922(9)
_cell_length_b                   15.2671(9)
_cell_length_c                   13.0475(7)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      4.25
_cell_volume                     3599.8(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    Multan_87
_diffrn_detector_area_resol_mean 6
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38573
_diffrn_reflns_theta_max         28.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.83
_exptl_absorpt_correction_T_max  .7423
_exptl_absorpt_correction_T_min  .6537
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .165
_exptl_crystal_size_mid          .152
_exptl_crystal_size_min          .115
_refine_diff_density_max         1.408
_refine_diff_density_min         -3.26
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23(1)
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     554
_refine_ls_number_reflns         5485
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .0016
_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         .027
_reflns_number_gt                5259
_reflns_number_total             8704
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            ic034231tsi20030508_084030.cif
_cod_data_source_block           JMLU
_cod_depositor_comments
;
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        3599.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H44 N7 O16 Lu'
_cod_database_code               4313932