Diazidobis[2,4-diamino-6-(2-pyridyl)-1,3,5-triazine-κ^2^<i>N</i>^1^,<i>N</i>^6^]zinc(II)
Zhao, Qi-Hua; Fan, Ai-Ling; Li, Li-Nan; Xie, Ming-Jing; Acta Crystallographica Section E 65 (2009) m622–; doi:10.1107/S1600536809016055

data_2222067
_publ_section_title
Diazidobis[2,4-diamino-6-(2-pyridyl)-1,3,5-triazine-\k^2^<i>N</i>^1^,<i>N</i>^6^]zinc(II)
_journal_coeditor_code           HY2194
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m622
_journal_paper_doi               10.1107/S1600536809016055
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (N3)2 (C8 H8 N6)2]'
_chemical_formula_moiety         'C16 H16 N18 Zn'
_chemical_formula_sum            'C16 H16 N18 Zn'
_chemical_formula_weight         525.86
_chemical_name_systematic
;
Diazidobis[2,4-diamino-6-(2-pyridyl)-1,3,5-triazine-\k^2^N^1^,N^6^]zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.382(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.288(9)
_cell_length_b                   14.231(7)
_cell_length_c                   9.144(4)
_cell_measurement_reflns_used    2266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      1.89
_cell_volume                     2150.1(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9145
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0537P)^2^+0.3944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                1766
_reflns_number_total             2569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2194.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2150.2(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222067
_cod_database_fobs_code          2222067