New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine
Ana B. Caballero; Clotilde Marín; Inmaculada Ramírez-Macías; Antonio Rodríquez-Diéguez; Miguel Quirós; Juan M. Salas; Manuel Sanchéz-Moreno; Polyhedron 33 (2012) 137–144; doi:10.1016/j.poly.2011.11.020

data_1509252
_publ_contact_author_address
;
Departamento de Qu\'imica Inorg\'anica, Facultad de Ciencias,
c/ Severo Ochoa s/n, 18071 Granada, Spain
;
_publ_contact_author_email       jsalas@ugr.es
_publ_contact_author_fax         '34 958 248526'
_publ_contact_author_name        'Juan M. Salas'
_publ_contact_author_phone       '34 958 248525'
_publ_section_title
;
 New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the
 Chelating Ligand 1,3-Propanediamine
;
_journal_name_full               Polyhedron
_journal_page_first              137
_journal_page_last               144
_journal_paper_doi               10.1016/j.poly.2011.11.020
_journal_volume                  33
_journal_year                    2012
_chemical_formula_moiety         'C22 H26 Cu N12 O2 2+, 2(Cl O4 1-), H2 O'
_chemical_formula_sum            'C22 H28 Cl2 Cu N12 O11'
_chemical_formula_weight         771.00
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.015(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2331(7)
_cell_length_b                   18.6877(11)
_cell_length_c                   14.1421(8)
_cell_measurement_reflns_used    7171
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.3
_cell_volume                     3193.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19851
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        -0.1
_diffrn_standards_number         469
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7213
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0700P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                5719
_reflns_number_total             7213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Compound3.cif
_cod_data_source_block           cubpirdmtp
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1509252
_cod_database_fobs_code          1509252