The Activation of Tertiary Carboxamides in Metal Complexes: An Experimental and Theoretical Study on the Methanolysis of Acylated Bispicolylamine Copper(II) Complexes
Nicole Niklas; Frank W. Heinemann; Frank Hampel; Tim Clark; Ralf Alsfasser; Inorganic Chemistry 43 (2004) 4663–4673; doi:10.1021/ic0496774

data_4311349
_publ_contact_author
;
        Dr. R. ALSFASSER
        Institut f\"ur Anorganische Chemie
        Universit\"at Erlangen-N\"urnberg
        Egerlandstr. 1
        D-91058 Erlangen
        Bundesrepublik Deutschland
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_publ_contact_author_email       ALSFASSR@ANORGANIK.CHEMIE.UNI-ERLANGEN.DE
_publ_contact_author_fax         '049 9131 852-7387'
_publ_contact_author_phone       '049 9131 852-7357'
_publ_section_title
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 The Activation of Tertiary Carboxamides in Metal Complexes: An
 Experimental and Theoretical Study on the Methanolysis of Acylated
 Bispicolylamine Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4663
_journal_page_last               4673
_journal_paper_doi               10.1021/ic0496774
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C12 H13 Cl2 Cu N3, 2 (H2 O)'
_chemical_formula_sum            'C12 H17 Cl2 Cu N3 O2'
_chemical_formula_weight         369.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_atom_sites_solution_hydrogens   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_computing_cell_refinement       'EVALCCD (Bruker-Nonius, 2001)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2001)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Nonius KappaCCD'
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;
 \f- and \w-rotations with 0.90 \% and 36 sec per frame
;
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -4
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_diffrn_reflns_limit_l_min       -40
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_exptl_absorpt_process_details
;
 Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            blue
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
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_reflns_number_gt                1864
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0496774si20040312_050529_3.cif
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_cod_depositor_comments
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The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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