Enforcement of a high-spin ground state for the first 3d heterometallic 12-metallacrown-4 complex.
Happ, Peter; Rentschler, Eva; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15308–15312; doi:10.1039/c4dt02275k

data_7032478
_publ_section_title
;
 Enforcement of a high-spin ground state for the first 3d heterometallic
 12-metallacrown-4 complex.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15308
_journal_page_last               15312
_journal_paper_doi               10.1039/c4dt02275k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H16 Cu5 N4 O12 2-, 2(C6 H16 N 1+)'
_chemical_formula_sum            'C40 H48 Cu5 N6 O12'
_chemical_formula_weight         1122.58
_chemical_name_systematic
;
bis(Tetraethylammonium)
tetrakis(\m~3~-salicylhydroximato-N,O,O,O',O'')-penta-copper(ii)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-10-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.039(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5697(7)
_cell_length_b                   18.8080(13)
_cell_length_c                   11.8032(9)
_cell_measurement_reflns_used    6382
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0785
_cell_measurement_theta_min      2.4755
_cell_volume                     2031.2(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX V2.0 (Bruker, 2006)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics
;
Mercury 3.0 (Macrae et al., 2006); ORTEP-3  2.02 (Farrugia, 1997); Diamond 3.2g
(Brandenburg, 2011)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008); Diamond 3.2g (Brandenburg, 2011); publCIF 1.9.9_c
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'WinGX 1.80.05 (Farrugia, 1999); SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\k-geometry diffractometry'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19690
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.648
_exptl_absorpt_correction_T_max  0.5042
_exptl_absorpt_correction_T_min  0.3069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                3944
_reflns_number_total             4967
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt02275k2.cif
_cod_data_source_block           xf335
_cod_depositor_comments
'Adding full bibliography for 7032478--7032479.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7032478