Ferromagnetism in a Dinuclear Nickel(II) Complex Containing Triethylenetetramine and Tricyanomethanide
Roman Boča; Milan Gembický; Radovan Herchel; Wolfgang Haase; Lothar Jäger; Christoph Wagner; Helmut Ehrenberg; Hartmut Fuess; Inorganic Chemistry 42 (2003) 6965–6967; doi:10.1021/ic034725q

data_4312433
_publ_contact_author
;
        Roman Bo\>ca
        Department of Inorganic Chemistry
        Slovak Technical University
        SK-81238 Bratislava
        Slovakia
;
_publ_contact_author_email       boca@cvt.stuba.sk
_publ_section_title
;
 Ferromagnetism in a Dinuclear Nickel(II) Complex Containing
 Triethylenetetramine and Tricyanomethanide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6965
_journal_page_last               6967
_journal_paper_doi               10.1021/ic034725q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C10 H18 Cl N7 Ni O4'
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_chemical_name_systematic
; 
 ? 
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4890(13)
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_cell_length_c                   14.643(3)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
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_diffrn_measurement_device_type  'STOE STADIIV'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    1.364
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_exptl_crystal_colour            violet
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
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_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2814
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.1207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2150
_reflns_number_total             2814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034725qsi20030818_052202.cif
_cod_data_source_block           stadi453
_cod_depositor_comments
;
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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_cod_original_cell_volume        1654.4(5)
_cod_database_code               4312433