Low-Dimensional Copper(II) Complexes with the Trinucleating Ligand 2,4,6-Tris(di-2-pyridylamine)-1,3,5-triazine: Synthesis, Crystal Structures, and Magnetic Properties
Consuelo Yuste; Laura Cañadillas-Delgado; Ana Labrador; Fernando S. Delgado; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve; Inorganic Chemistry 48 (2009) 6630–6640; doi:10.1021/ic900599g

data_4302678
_publ_contact_author_address
;
 Laboratorio de Rayos X y Materiales Moleculares
 Dpto. F\'isica Fundamental II. Facultad de F\'isica
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_name        'Professor Catalina Ruiz-P\'erez'
_publ_section_title
;
Low-Dimensional Copper(II) Complexes with the Trinucleating Ligand
2,4,6-Tris(di-2-pyridylamine)-1,3,5-triazine: Synthesis, Crystal
Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6630
_journal_page_last               6640
_journal_paper_doi               10.1021/ic900599g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C66 H58 Cl6 Cu3 N24 O29'
_chemical_formula_weight         2054.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      41
_symmetry_space_group_name_Hall  'C -2ac 2'
_symmetry_space_group_name_H-M   'C 2 c b'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.793(3)
_cell_length_b                   19.766(3)
_cell_length_c                   27.921(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8716(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25020
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         6.45
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.7533
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4172
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0202P)^2^+53.5579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                3506
_reflns_number_total             6074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900599g_si_002_1.cif
_cod_data_source_block           compound1
_cod_database_code               4302678