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_7106626
_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, C F3 O3 S'
_chemical_formula_sum            'C19 H35 Cu F3 N5 O4 S'
_chemical_formula_weight         550.12
_chemical_name_common            'Me6TrenCuONPh TfO Triplet'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5615(11)
_cell_length_b                   13.7600(14)
_cell_length_c                   17.3141(18)
_cell_measurement_reflns_used    122
_cell_measurement_temperature    111.(2)
_cell_measurement_theta_max      20.5084
_cell_measurement_theta_min      3.3936
_cell_volume                     2516.2(5)
_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      111(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25370
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.88
_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 brown'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.378
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 2006 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.003(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.3013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                4087
_reflns_number_total             4632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11381j.txt
_cod_data_source_block           I
_cod_database_code               7106626