"Ligands-with-Benefits": Naphthalene-Substituted Schiff Bases Yielding New Ni(II) Metal Clusters with Ferromagnetic and Emissive Properties and Undergoing Exciting Transformations.
Perlepe, Panagiota S.; Cunha-Silva, Luís; Gagnon, Kevin J.; Teat, Simon J.; Lampropoulos, Christos; Escuer, Albert; Stamatatos, Theocharis C.; Inorganic chemistry 55 (2016) 1270–1277; doi:10.1021/acs.inorgchem.5b02492

data_4344752
_publ_section_title
;
 &quot;Ligands-with-Benefits&quot;: Naphthalene-Substituted Schiff Bases
 Yielding New Ni(II) Metal Clusters with Ferromagnetic and Emissive
 Properties and Undergoing Exciting Transformations.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1270
_journal_page_last               1277
_journal_paper_doi               10.1021/acs.inorgchem.5b02492
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C124 H73 Cl7 N7 Ni5 O25, 2 (C6 H16 N)'
_chemical_formula_sum            'C136 H105 Cl7 N9 Ni5 O25'
_chemical_formula_weight         2806.98
_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
_audit_creation_date             '04 September 2015'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_cell_angle_alpha                103.960(9)
_cell_angle_beta                 91.535(9)
_cell_angle_gamma                92.898(10)
_cell_formula_units_Z            2
_cell_length_a                   18.010(4)
_cell_length_b                   18.427(4)
_cell_length_c                   22.874(5)
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.35
_cell_volume                     7352(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            141055
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.638
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       plate
_exptl_crystal_F_000             2886
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.406
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1608
_refine_ls_number_reflns         25733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0779P)^2^+16.2221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22490
_reflns_number_total             25733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02492_si_003.cif
_cod_data_source_block           pp28asqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        7351(3)
_cod_database_code               4344752
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.621
_shelx_estimated_absorpt_t_max   0.976
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              35827
_shelx_hkl_checksum              86389