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_7209321
_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         'C7 H4 Cd N6 O2'
_chemical_formula_sum            'C7 H4 Cd N6 O2'
_chemical_formula_weight         316.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.286(2)
_cell_angle_beta                 83.404(2)
_cell_angle_gamma                87.609(2)
_cell_formula_units_Z            2
_cell_length_a                   3.5617(4)
_cell_length_b                   11.4103(13)
_cell_length_c                   12.0524(14)
_cell_measurement_reflns_used    4673
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      3.0
_cell_volume                     460.84(9)
_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 0.990
_diffrn_measured_fraction_theta_max 0.925
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5332
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0.2
_diffrn_standards_number         186
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0250P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2035
_reflns_number_total             2073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cdtpcno7.cif
_cod_data_source_block           cdtpcno
_cod_database_code               7209321
_cod_database_fobs_code          7209321