The infinite one-dimensional chain polymer <i>catena</i>-poly[[bis[μ-1,1'-ethane-1,2-diylbis(1,2,4-triazole)-κ^2^<i>N</i>^4^:<i>N</i>^4'^]bis[azidozinc(II)]]-di-μ-azido-κ^4^<i>N</i>^1^:<i>N</i>^1^]
Xia Zhu; Baozong Li; Junhui Zhou; Baolong Li; Zhang Yong; Acta Crystallographica Section C 60 (2004) m191–m193; doi:10.1107/S0108270104005542

data_2014085
_publ_section_title
;The infinite one-dimensional chain polymer
 <i>catena</i>-poly[[bis[\m-1,1'-ethane-1,2-diylbis(1,2,4-triazole)-\k^2^<i>N</i>^4^:<i>N</i>^4'^]bis[azidozinc(II)]]-di-\m-azido-\k^4^<i>N</i>^1^:<i>N</i>^1^]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m191
_journal_page_last               m193
_journal_paper_doi               10.1107/S0108270104005542
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (N3)2 (C6 H8 N6)]2'
_chemical_formula_moiety         'C12 H16 N24 Zn2'
_chemical_formula_sum            'C12 H16 N24 Zn2'
_chemical_formula_weight         627.22
_chemical_name_systematic
;
catena-Poly[[bis[\m-1,1'-ethane-1,2-diylbis(1,2,4-triazole)-
\k^2^N^4^:N^4'^]bis[azidozinc(II)]]-di-\m-azido-\k^4^N^1^:N^1^]
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.430(5)
_cell_angle_beta                 105.054(6)
_cell_angle_gamma                100.884(5)
_cell_formula_units_Z            1
_cell_length_a                   7.646(3)
_cell_length_b                   8.690(3)
_cell_length_c                   9.266(3)
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    193.15(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0724
_cell_volume                     577.1(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL & DIAMOND (Brandenburg, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6341
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0293P)^2^+0.4081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                2488
_reflns_number_total             2575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1078.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 

2019-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        577.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_moiety     'C6 H8 N12 Zn'
_cod_original_formula_iupac      '[Zn (N3)2 (C6 H8 N6)]'
_cod_original_formula_sum        'C6 H8 N12 Zn'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     313.61
_cod_database_code               2014085
_cod_database_fobs_code          2014085