The two spin states of an end-on copper(II)-superoxide mimic
Mohammad S. Askari; Brigitte Girard; Muralee Murugesu; Xavier Ottenwaelder; Chem.Commun. 47 (2011) 8055–; doi:10.1039/c1cc11381j

data_7106627
_publ_section_title
;
 The two spin states of an end-on copper(II)-superoxide mimic
;
_journal_name_full               Chem.Commun.
_journal_page_first              8055
_journal_paper_doi               10.1039/c1cc11381j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C18 H35 Cu N5 O, C4 H8 O, F6 Sb'
_chemical_formula_sum            'C22 H43 Cu F6 N5 O2 Sb'
_chemical_formula_weight         708.90
_chemical_name_common            'Me6TrenCuONPh SbF6 purple'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           'APEX2 v2010.9-1'
_audit_update_record
;
2011-03-01 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 105.8420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4249(11)
_cell_length_b                   11.7456(10)
_cell_length_c                   20.7529(18)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      16.9690
_cell_measurement_theta_min      3.4735
_cell_volume                     2913.6(4)
_computing_cell_refinement       'APEX2 v2010.9-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32891
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+1.7816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                4899
_reflns_number_total             6692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11381j.txt
_cod_data_source_block           Ia
_cod_database_code               7106627