Self-Assembly and Interconversion of Tetranuclear Copper(II) Complexes
Katharina Isele; Patrick Franz; Christina Ambrus; Gérald Bernardinelli; Silvio Decurtins; Alan F. Williams; Inorganic Chemistry 44 (2005) 3896–3906; doi:10.1021/ic0500762

data_4308909
_publ_contact_author
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     Alan F. Williams'
     Department of Inorganic, Analytical and  Applied Chemistry
     University of Geneva
     30, quai E. Ansermet
     CH - 1211 Geneva 4
     Switzerland
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_publ_contact_author_email       Alan.Williams@chiam.unige.ch
_publ_contact_author_fax         '41 22 379 68 30'
_publ_contact_author_phone       '41 22 379 64 25'
_publ_section_title
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Self-Assembly and Interconversion of Tetranuclear Copper(II) Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3896
_journal_page_last               3906
_journal_paper_doi               10.1021/ic0500762
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety
'Cu4 (C16 H13 N4 O2)4 ; (Cl O4)2 ; (N O3)2 ; (H2 O)4'
_chemical_formula_sum            'C64 H60 Cl2 Cu4 N18 O26'
_chemical_formula_weight         1822.5
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2002-04-19
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2004-07-08
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.8565(6)
_cell_length_b                   17.3548(9)
_cell_length_c                   24.6059(11)
_cell_measurement_reflns_used    7996
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      4.0
_cell_volume                     7198.2(6)
_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    'SHELXS 97'
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .079
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            91133
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.34
_exptl_absorpt_correction_T_max  .8355
_exptl_absorpt_correction_T_min  .7566
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .194
_exptl_crystal_size_min          .173
_refine_diff_density_max         .828
_refine_diff_density_min         -.702
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.01(1)
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         6810
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .0372
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .032
_reflns_Friedel_coverage         .914
_reflns_number_gt                6810
_reflns_number_total             14056
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ic0500762si20050118_103711_1.cif
_cod_data_source_block           ELEK
_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_sg_symbol_Hall     'P 2AC 2AB'
_cod_database_code               4308909