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_4308910
_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 (C18 H17 N4 O2)2 Cl2; (C18 H16 N4 O2) ; (Cl O4)2 ; (C2 H6 O) ; (H2 O)2'
_chemical_formula_sum            'C56 H60 Cl4 Cu4 N12 O17'
_chemical_formula_weight         1569.2
_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
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_audit_creation_method           from_xtal_archive_file_using_CIFIO
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_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.4291(10)
_cell_length_b                   16.9541(8)
_cell_length_c                   25.2232(9)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.7
_cell_volume                     6598.0(6)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
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_diffrn_detector_area_resol_mean 6
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_diffrn_measured_fraction_theta_max .961
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .063
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_number            83120
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.51
_exptl_absorpt_correction_T_max  .8640
_exptl_absorpt_correction_T_min  .4691
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.01(2)
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .0792
_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         .048
_reflns_Friedel_coverage         .917
_reflns_number_gt                7449
_reflns_number_total             12315
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ic0500762si20050118_103711_2.cif
_cod_data_source_block           turq
_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        6598.1(6)
_cod_original_sg_symbol_Hall     'P 2AC 2AB'
_cod_database_code               4308910