Unusual Electronic Effects of Electron-Withdrawing Sulfonamide Groups in Optically and Magnetically Active Self-Assembled Noncovalent Heterodimetallic d-f Podates
Carine Edder; Claude Piguet; Gérald Bernardinelli; Jiri Mareda; Christian G. Bochet; Jean-Claude G. Bünzli; Gérard Hopfgartner; Inorganic Chemistry 39 (2000) 5059–5073; doi:10.1021/ic000687o

data_4321519
_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
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 Unusual Electronic Effects of Electron-Withdrawing Sulfonamide Groups in
 Optically and Magnetically Active Self-Assembled Noncovalent
 Heterodimetallic d-f Podates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5059
_journal_page_last               5073
_journal_paper_doi               10.1021/ic000687o
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
;
EuZn(C36H40N8O3S)3(ClO4)(PF6)(CH3NO2)4(H2O)  
;
_chemical_formula_sum            'C112 H134 Cl4 Eu F6 N28 O34 P S3 Zn'
_chemical_formula_weight         3016.8
_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             1999-02-04
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             1999-12-6
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.38(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.598(3)
_cell_length_b                   23.884(3)
_cell_length_c                   33.590(5)
_cell_measurement_temperature    143
_cell_volume                     13098(4)
_computing_cell_refinement       'mar 1.9.1'
_computing_data_collection       'mar345, 1997, HKL Research Inc'
_computing_data_reduction        'mar 1.9.1'
_computing_molecular_graphics    xtal_Gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    multan_87
_diffrn_measurement_device       'mar345 image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .06
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            .471500+05
_diffrn_reflns_theta_max         27.56
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   not_corrected
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.336
_refine_diff_density_min         -2.616
_refine_ls_goodness_of_fit_ref   2.472
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     1698
_refine_ls_number_reflns         .11261+04
_refine_ls_R_factor_gt           .068
_refine_ls_shift/su_max          .0071
_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         .064
_reflns_number_gt                .112610+05
_reflns_number_total             .184360+05
_reflns_threshold_expression     refl_observed_if_F____>_4.00_sigma(F___)
_cod_data_source_file            ic000687o.cif
_cod_data_source_block           EDDE
_cod_depositor_comments
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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        'C112 H134 N28 O34 S3 P F6 Cl4 Eu Zn'
_cod_database_code               4321519