Influence of Pseudohalide Ligands on the Structural Versatility and Properties of Novel Ternary Metal Complexes with 1,2,4-Triazolo[1,5-a]pyrimidine
Ana B. Caballero; Antonio Rodríguez-Diéguez; Elisa Barea; Miguel Quirós; Juan M. Salas; CrystEngComm 12 (2010) 3038–3045; doi:10.1039/c003285a

data_7209327
_publ_contact_author_email       antonio5@ugr.es
_publ_contact_author_name        'Antonio Rodr\'iguez-Di\'eguez'
_publ_section_title
;
 Influence of Pseudohalide Ligands on the Structural Versatility and
 Properties of Novel Ternary Metal Complexes with
 1,2,4-Triazolo[1,5-a]pyrimidine
;
_journal_name_full               CrystEngComm
_journal_page_first              3038
_journal_page_last               3045
_journal_paper_doi               10.1039/c003285a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C24 H20 N20 Ni2 O2 S4'
_chemical_formula_sum            'C24 H20 N20 Ni2 O2 S4'
_chemical_formula_weight         866.26
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.818(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3178(8)
_cell_length_b                   12.8907(8)
_cell_length_c                   12.1015(8)
_cell_measurement_reflns_used    2706
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.4
_cell_volume                     1729.73(19)
_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      296(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.949
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19963
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.4
_diffrn_standards_number         106
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0400P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                2840
_reflns_number_total             4078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            niscntp2.cif
_cod_data_source_block           niscntp
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7209327
_cod_database_fobs_code          7209327