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_7055591
_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            'C60.63 H60 N4 Ni4 O12.63'
_chemical_formula_weight         1281.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                77.775(4)
_cell_angle_beta                 79.854(3)
_cell_angle_gamma                79.725(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8638(5)
_cell_length_b                   14.6263(6)
_cell_length_c                   16.9277(7)
_cell_measurement_reflns_used    7673
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7779
_cell_measurement_theta_min      4.0555
_cell_volume                     2795.3(2)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.Version 1.171.34.44. '
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'CrysAlis CCD, Oxford Diffraction Ltd.Version 1.171.34.44. '
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.Version 1.171.34.44. '
_computing_molecular_graphics
;
 PovRay 
 MERCURY 2.4. (CCDC, 2011)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24481
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         4.119
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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    1.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12158
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7402
_reflns_number_total             12158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00287k2.cif
_cod_data_source_block           exp_2140_spoj_2_senfasti_150K
_cod_depositor_comments
'Adding full bibliography for 7055588--7055591.cif.'
_cod_database_code               7055591
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47780