Bis(cyanato-κ<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-κ<i>N</i>^3^)zinc
Caballero, Ana B.; Quirós, Miguel; Rodríguez-Diéguez, Antonio; Salas, Juan M.; Acta Crystallographica Section E 67 (2011) m345–; doi:10.1107/S1600536811005769

data_2229521
_publ_section_title
;
 Bis(cyanato-\k<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-\k<i>N</i>^3^)zinc
;
_journal_coeditor_code           SU2253
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m345
_journal_paper_doi               10.1107/S1600536811005769
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (N C O)2 (C7 H8 N4)2]'
_chemical_formula_moiety         'C16 H16 N10 O2 Zn'
_chemical_formula_sum            'C16 H16 N10 O2 Zn'
_chemical_formula_weight         445.76
_chemical_name_systematic
;
Bis(cyanato-\k<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-
\k<i>N</i>^3^)zinc
;
_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                116.772(2)
_cell_angle_beta                 107.226(2)
_cell_angle_gamma                98.557(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0023(15)
_cell_length_b                   10.8168(16)
_cell_length_c                   11.1094(16)
_cell_measurement_reflns_used    3345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.2
_cell_volume                     967.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Xtal_GX (Hall <i>et al.</i>, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11387
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        -0.3
_diffrn_standards_number         123
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0600P)^2^+0.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                3580
_reflns_number_total             4403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2253.cif
_cod_data_source_block           I
_cod_database_code               2229521
_cod_database_fobs_code          2229521