Remarkable Inertness of Copper(II) Chelates of Cyclen-Based Macrobicycles with Two trans-N-Acetate Arms
Catarina V. Esteves; Pedro Lamosa; Rita Delgado; Judite Costa; Pauline Désogère; Yoann Rousselin; Christine Goze; Franck Denat; Inorganic Chemistry 52 (2013) 5138–5153; doi:10.1021/ic400015v

data_4334642
_publ_contact_author_address
;
Institut de Chimie Molculaire de lUniversit de Bourgogne
UMR CNRS 6302
Universit de Bourgogne
9, Av. Alain Savary
21078 Dijon
France
;
_publ_contact_author_email       Yoann.Rousselin@u-bourgogne.fr
_publ_contact_author_fax         '+33 (0)3 80 39 38 35'
_publ_contact_author_name        'Yoann Rousselin'
_publ_contact_author_phone       '+33 (0)3 80 39 38 35'
_publ_section_title
;
 Remarkable Inertness of Copper(II) Chelates of Cyclen-Based Macrobicycles
 with Two trans-N-Acetate Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5138
_journal_page_last               5153
_journal_paper_doi               10.1021/ic400015v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C26 H32 Cu N4 O5, 2(Cl O4)'
_chemical_formula_sum            'C26 H32 Cl2 Cu N4 O13'
_chemical_formula_weight         743.00
_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
;
2012-10-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 132.3410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9335(2)
_cell_length_b                   26.1852(6)
_cell_length_c                   14.6608(2)
_cell_measurement_reflns_used    6472
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2818.69(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus et al., 2007)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12278
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+7.5077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                5583
_reflns_number_total             6438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400015v_si_002.cif
_cod_data_source_block           11pd338cu
_cod_original_cell_volume        2818.69(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4334642