Crystal structure of a tetranuclear Cu^II^ complex with an <i>O</i>,<i>N</i>,<i>N</i>'-donor Schiff base ligand: hexa-μ~2~-acetato-bis(2-{[(2,2,6,6-tetramethylpiperidin-4-yl)imino]methyl}phenolato-κ^3^<i>O</i>,<i>N</i>,<i>N</i>')tetracopper(II)
Huang, Guohui; Liu, Xiaoxuan; Acta Crystallographica Section E 72 (2016) 597–599; doi:10.1107/S2056989016005041

data_2241626
_publ_section_title
;
 Crystal structure of a tetranuclear Cu^II^ complex with an
 <i>O</i>,<i>N</i>,<i>N</i>'-donor Schiff base ligand:
 hexa-\m~2~-acetato-bis(2-{[(2,2,6,6-tetramethylpiperidin-4-yl)imino]methyl}phenolato-\k^3^<i>O</i>,<i>N</i>,<i>N</i>')tetracopper(II)
;
_journal_coeditor_code           LH5808
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              597
_journal_page_last               599
_journal_paper_doi               10.1107/S2056989016005041
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu4 (C2 H3 O2)6 (C16 H23 N2 O)2]'
_chemical_formula_moiety         'C44 H64 Cu4 N4 O14'
_chemical_formula_sum            'C44 H64 Cu4 N4 O14'
_chemical_formula_weight         1127.19
_chemical_name_systematic
Hexa-\m~2~-acetato-bis(2-{[(2,2,6,6-tetramethylpiperidin-4-yl)imino]methyl}phenolato-\k^3^<i>O</i>,<i>N</i>,<i>N</i>')tetracopper(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.2431(6)
_cell_length_b                   10.7872(2)
_cell_length_c                   15.2556(3)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      73.8990
_cell_measurement_theta_min      5.2020
_cell_volume                     5141.53(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and PLATON (Spek,
2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      250.15
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Agilent Gemini S Ultra CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12793
_diffrn_reflns_theta_full        73.98
_diffrn_reflns_theta_max         73.98
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0512P)^2^+2.0240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3794
_reflns_number_total             5096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5808sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5141.53(18)
_cod_database_code               2241626
_cod_database_fobs_code          2241626