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_4308911
_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_formula_moiety
'Cu4 (C16 H13.6 N4 O2)5 ; (Cl O4)6 ; (C2 H6 O)3.5 ; (H2 O)1.5'
_chemical_formula_sum            'C87 H92 Cl6 Cu4 N20 O39'
_chemical_formula_weight         2508.9
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 101.109(7)
_cell_angle_gamma                111.292(7)
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_cell_measurement_temperature    200
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_cell_measurement_theta_min      3.9
_cell_volume                     5331.7(9)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
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_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device_type  'Stoe Ipds'
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_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  .9181
_exptl_absorpt_correction_T_min  .7894
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            blue
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_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          .018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00015(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .058
_reflns_number_gt                8587
_reflns_number_total             19558
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ic0500762si20050118_103711_3.cif
_cod_data_source_block           leka
_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 
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_cod_database_code               4308911