Correlation between structural, physical and chemical properties of three new tetranuclear NiIIclusters
Cindrić, Marina; Pavlović, Gordana; Pajić, Damir; Zadro, Krešo; Cinčić, Dominik; Hrenar, Tomica; Lekšić, Edislav; Belen Pinar Prieto, Ana; Lazić, Predrag; Šišak Jung, Dubravka; New J. Chem. 40 (2016) 6604–; doi:10.1039/C6NJ00287K

data_7055589
_publ_section_title
;
 Correlation between structural, physical and chemical properties of three
 new tetranuclear NiIIclusters
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6604
_journal_paper_doi               10.1039/C6NJ00287K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C60.32 H60 N4 Ni4 O12.64'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                77.752(2)
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_cell_measurement_temperature    150(2)
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_cell_volume                     2763.74(13)
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'CrysAlis RED, Oxford Diffraction Ltd.Version 1.171.34.44. '
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'CrysAlis CCD, Oxford Diffraction Ltd.Version 1.171.34.44. '
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'CrysAlis RED, Oxford Diffraction Ltd.Version 1.171.34.44. '
_computing_molecular_graphics
;
 PovRay 
 MERCURY 2.4. (CCDC, 2011)
;
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19027
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         4.155
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.536
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_refine_diff_density_min         -0.356
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8435
_reflns_number_total             10817
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2301_spoj_1_zeleni_150K
_cod_depositor_comments
'Adding full bibliography for 7055588--7055591.cif.'
_cod_original_cell_volume        2763.74(14)
_cod_database_code               7055589
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23978