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_4302680
_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            'C144 H148 Cu12 N60 O86'
_chemical_formula_weight         4857.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           106
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      106
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_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                   30.383(4)
_cell_length_b                   30.383(4)
_cell_length_c                   22.292(5)
_cell_measurement_temperature    100(2)
_cell_volume                     20578(6)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75130
_diffrn_reflns_av_R_equivalents  0.1750
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            574924
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         5.04
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.6930
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9872
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.474(12)
_refine_ls_extinction_coef       0.0106(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         20831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.369
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2714
_reflns_number_gt                20642
_reflns_number_total             20831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900599g_si_002_3.cif
_cod_data_source_block           compound3
_cod_database_code               4302680