Reversible Solvatomagnetic Effect in Novel Tetranuclear Cubane-Type Ni4 Complexes and Magnetostructural Correlations for the [Ni4(μ3-O)4] Core
Animesh Das; Felix J. Klinke; Serhiy Demeshko; Steffen Meyer; Sebastian Dechert; Franc Meyer; Inorganic Chemistry 51 (2012) 8141–8149; doi:10.1021/ic300535d

data_4329814
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg August Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 Reversible Solvatomagnetic Effect in Novel Tetranuclear Cubane-Type Ni4
 Complexes and Magnetostructural Correlations for the [Ni4(\m3-O)4] Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8141
_journal_page_last               8149
_journal_paper_doi               10.1021/ic300535d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C44 H40 N8 Ni4 O12, C H2 Cl2'
_chemical_formula_sum            'C45 H42 Cl2 N8 Ni4 O12'
_chemical_formula_weight         1192.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_c                   8.463(2)
_cell_measurement_reflns_used    56600
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.60
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_cell_volume                     37595(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
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_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II'
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_diffrn_reflns_limit_k_max       112
_diffrn_reflns_limit_k_min       -111
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_max         24.60
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_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.5587
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14003
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_refine_ls_R_factor_all          0.0792
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           fk14b-2xCH2Cl2
_cod_original_cell_volume        37594(11)
_cod_database_code               4329814