Structurally Diverse Copper(II) Complexes of Polyaza Ligands Containing 1,2,3-Triazoles: Site Selectivity and Magnetic Properties
Pampa M. Guha; Hoa Phan; Jared S. Kinyon; Wendy S. Brotherton; Kesavapillai Sreenath; J. Tyler Simmons; Zhenxing Wang; Ronald J. Clark; Naresh S. Dalal; Michael Shatruk; Lei Zhu; Inorganic Chemistry 51 (2012) 3465–3477; doi:10.1021/ic2021319

data_4328628
_publ_section_title
;
 Structurally Diverse Copper(II) Complexes of Polyaza Ligands Containing
 1,2,3-Triazoles: Site Selectivity and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3465
_journal_page_last               3477
_journal_paper_doi               10.1021/ic2021319
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C34 H34 Cu2 N14 , C30 H28 Cu2 N12, 8(Cl O4), 2(O)'
_chemical_formula_sum            'C64 H62 Cl8 Cu4 N26 O34'
_chemical_formula_weight         2277.16
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8536(8)
_cell_length_b                   17.8381(12)
_cell_length_c                   19.0070(12)
_cell_measurement_reflns_used    8783
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.22
_cell_volume                     4357.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39440
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.8278
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       irregular,
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.458
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.458
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0610
_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^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                6241
_reflns_number_total             7781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021319_si_001_3.cif
_cod_data_source_block           complex3
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4328628