Dinuclear Metallacycles with Single M-O(H)-M Bridges [M = Fe(II), Co(II), Ni(II), Cu(II)]: Effects of Large Bridging Angles on Structure and Antiferromagnetic Superexchange Interactions.
Reger, Daniel L.; Pascui, Andrea E.; Foley, Elizabeth A.; Smith, Mark D.; Jezierska, Julia; Ozarowski, Andrew; Inorganic chemistry 53 (2014) 1975–1988; doi:10.1021/ic4017905

data_4337259
_publ_section_title
;
 Dinuclear Metallacycles with Single M-O(H)-M Bridges [M = Fe(II), Co(II),
 Ni(II), Cu(II)]: Effects of Large Bridging Angles on Structure and
 Antiferromagnetic Superexchange Interactions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1975
_journal_page_last               1988
_journal_paper_doi               10.1021/ic4017905
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C56 H69 N16 Ni2 O1, 3(Cl O4)'
_chemical_formula_sum            'C56 H69 Cl3 N16 Ni2 O13'
_chemical_formula_weight         1398.04
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_computing_molecular_graphics    various
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
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_exptl_absorpt_coefficient_mu    0.807
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
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_refine_ls_R_factor_all          0.0534
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+0.9276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6404
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4017905_si_001.cif
_cod_data_source_block           pa1121fs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1560.5(13)
_cod_database_code               4337259