#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/56/2215671.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215671
loop_
_publ_author_name
'Yan-Jun Zhang'
'Xin Fang'
'Ming-Lei Cao'
'Hai-Yang Yu'
'Jun-Dong Wang'
_publ_section_title
;
 Bis[μ-5-(pyrazin-2-yl)tetrazol-1-ido]bis[azido(2,2'-bipyridine)copper(II)]
;
_journal_coeditor_code           SJ2359
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2630
_journal_page_last               m2630
_journal_paper_doi               10.1107/S1600536807046764
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C5 H3 N6)2 (N3)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C30 H22 Cu2 N22'
_chemical_formula_sum            'C30 H22 Cu2 N22'
_chemical_formula_weight         817.78
_chemical_name_systematic
;
Bis[μ-5-(pyrazin-2-yl)tetrazol-1-ido]bis[azido(2,2'-bipyridine)copper(II)]
;
_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                107.629(2)
_cell_angle_beta                 102.061(2)
_cell_angle_gamma                108.185(4)
_cell_formula_units_Z            1
_cell_length_a                   8.189(2)
_cell_length_b                   10.252(2)
_cell_length_c                   11.380(2)
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.10
_cell_measurement_theta_min      6.83
_cell_volume                     815.0(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'ORTEX5 (McArdle, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER CCD'
_diffrn_measurement_method       'ω oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7984
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.8248
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                3001
_reflns_number_total             3724
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2359.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'refu' changed to 'refU' 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:

'_refine_ls_hydrogen_treatment' value 'refu' changed to 'refU'
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_database_code               2215671
_cod_database_fobs_code          2215671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.00291(5) 0.39768(4) 0.13246(3) 0.02186(19) Uani d . 1
N N1 -0.0628(4) 0.2191(3) 0.1846(3) 0.0228(6) Uani d . 1
N N2 0.1729(4) 0.3079(3) 0.0730(2) 0.0205(6) Uani d . 1
N N3 0.1679(4) 0.6080(3) 0.1614(2) 0.0195(6) Uani d . 1
N N4 0.1678(4) 0.6840(3) 0.0839(3) 0.0213(6) Uani d . 1
N N5 0.2890(4) 0.8210(3) 0.1493(3) 0.0249(6) Uani d . 1
N N6 0.3733(4) 0.8393(3) 0.2721(3) 0.0266(6) Uani d . 1
N N7 0.2331(4) 0.5307(4) 0.3744(3) 0.0275(7) Uani d . 1
N N8 0.5066(5) 0.7371(4) 0.6118(3) 0.0321(7) Uani d . 1
N N9 -0.1772(4) 0.4647(3) 0.1932(3) 0.0262(6) Uani d . 1
N N10 -0.1322(5) 0.5859(4) 0.2741(3) 0.0311(7) Uani d . 1
N N11 -0.0945(7) 0.7022(4) 0.3530(4) 0.0528(11) Uani d . 1
C C1 -0.1837(5) 0.1860(4) 0.2440(3) 0.0272(7) Uani d . 1
H H1 -0.2643 0.2329 0.2465 0.037(11) Uiso calc R 1
C C2 -0.1948(6) 0.0842(4) 0.3025(3) 0.0313(8) Uani d . 1
H H2 -0.2823 0.0618 0.3421 0.038 Uiso calc R 1
C C3 -0.0718(6) 0.0168(4) 0.3001(3) 0.0308(8) Uani d . 1
H H3 -0.0747 -0.0511 0.3392 0.035(11) Uiso calc R 1
C C4 0.0549(5) 0.0516(4) 0.2391(3) 0.0251(7) Uani d . 1
H H4 0.1388 0.0080 0.2371 0.027(10) Uiso calc R 1
C C5 0.0553(5) 0.1530(4) 0.1807(3) 0.0222(7) Uani d . 1
C C6 0.1808(5) 0.1949(4) 0.1098(3) 0.0208(7) Uani d . 1
C C7 0.2976(5) 0.1272(4) 0.0789(3) 0.0248(7) Uani d . 1
H H7 0.3023 0.0498 0.1041 0.029(10) Uiso calc R 1
C C8 0.4063(5) 0.1762(4) 0.0106(3) 0.0263(7) Uani d . 1
H H8 0.4884 0.1345 -0.0083 0.028(10) Uiso calc R 1
C C9 0.3925(5) 0.2887(4) -0.0301(3) 0.0284(8) Uani d . 1
H H9 0.4615 0.3207 -0.0791 0.034(11) Uiso calc R 1
C C10 0.2753(5) 0.3506(4) 0.0035(3) 0.0269(8) Uani d . 1
H H10 0.2663 0.4261 -0.0232 0.021(9) Uiso calc R 1
C C11 0.2686(5) 0.4979(4) 0.4791(3) 0.0278(8) Uani d . 1
H H11 0.2002 0.4032 0.4731 0.018(9) Uiso calc R 1
C C12 0.4035(5) 0.5997(4) 0.5964(3) 0.0301(8) Uani d . 1
H H12 0.4228 0.5714 0.6667 0.032(11) Uiso calc R 1
C C13 0.4728(6) 0.7708(4) 0.5076(3) 0.0322(8) Uani d . 1
H H13 0.5422 0.8653 0.5139 0.034(11) Uiso calc R 1
C C14 0.3375(5) 0.6694(4) 0.3902(3) 0.0235(7) Uani d . 1
C C15 0.2952(5) 0.7063(4) 0.2756(3) 0.0213(7) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
N9 Cu1 N2 . 173.54(12)
N9 Cu1 N3 . 92.79(12)
N2 Cu1 N3 . 93.43(12)
N9 Cu1 N1 . 93.71(12)
N2 Cu1 N1 . 79.96(12)
N3 Cu1 N1 . 152.23(11)
N9 Cu1 N4 2_565 92.15(11)
N2 Cu1 N4 2_565 88.60(10)
N3 Cu1 N4 2_565 98.96(10)
N1 Cu1 N4 2_565 107.74(10)
C1 N1 C5 . 119.4(3)
C1 N1 Cu1 . 125.3(2)
C5 N1 Cu1 . 113.7(2)
C10 N2 C6 . 119.2(3)
C10 N2 Cu1 . 125.7(2)
C6 N2 Cu1 . 115.1(2)
C15 N3 N4 . 104.9(3)
C15 N3 Cu1 . 123.4(2)
N4 N3 Cu1 . 131.4(2)
N5 N4 N3 . 109.3(2)
N5 N4 Cu1 2_565 121.3(2)
N3 N4 Cu1 2_565 129.3(2)
N4 N5 N6 . 109.7(3)
C15 N6 N5 . 104.4(3)
C11 N7 C14 . 115.6(3)
C13 N8 C12 . 116.2(3)
N10 N9 Cu1 . 121.3(3)
N11 N10 N9 . 177.6(5)
N1 C1 C2 . 122.7(3)
N1 C1 H1 . 118.7
C2 C1 H1 . 118.7
C1 C2 C3 . 118.2(4)
C1 C2 H2 . 120.9
C3 C2 H2 . 120.9
C4 C3 C2 . 119.4(3)
C4 C3 H3 . 120.3
C2 C3 H3 . 120.3
C3 C4 C5 . 119.0(3)
C3 C4 H4 . 120.5
C5 C4 H4 . 120.5
N1 C5 C4 . 121.3(3)
N1 C5 C6 . 115.0(3)
C4 C5 C6 . 123.6(3)
N2 C6 C7 . 120.7(3)
N2 C6 C5 . 114.3(3)
C7 C6 C5 . 125.0(3)
C8 C7 C6 . 119.1(3)
C8 C7 H7 . 120.5
C6 C7 H7 . 120.5
C7 C8 C9 . 119.5(3)
C7 C8 H8 . 120.2
C9 C8 H8 . 120.2
C10 C9 C8 . 118.4(3)
C10 C9 H9 . 120.8
C8 C9 H9 . 120.8
N2 C10 C9 . 123.0(3)
N2 C10 H10 . 118.5
C9 C10 H10 . 118.5
N7 C11 C12 . 122.3(4)
N7 C11 H11 . 118.8
C12 C11 H11 . 118.8
N8 C12 C11 . 122.0(3)
N8 C12 H12 . 119.0
C11 C12 H12 . 119.0
N8 C13 C14 . 122.0(4)
N8 C13 H13 . 119.0
C14 C13 H13 . 119.0
N7 C14 C13 . 121.9(3)
N7 C14 C15 . 115.4(3)
C13 C14 C15 . 122.6(3)
N6 C15 N3 . 111.7(3)
N6 C15 C14 . 125.5(3)
N3 C15 C14 . 122.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N9 . 1.974(3)
Cu1 N2 . 2.014(3)
Cu1 N3 . 2.037(3)
Cu1 N1 . 2.043(3)
Cu1 N4 2_565 2.302(3)
N1 C1 . 1.327(5)
N1 C5 . 1.344(4)
N2 C10 . 1.333(5)
N2 C6 . 1.360(4)
N3 C15 . 1.333(4)
N3 N4 . 1.343(4)
N4 N5 . 1.304(4)
N4 Cu1 2_565 2.302(3)
N5 N6 . 1.350(4)
N6 C15 . 1.329(5)
N7 C11 . 1.333(4)
N7 C14 . 1.344(5)
N8 C13 . 1.331(4)
N8 C12 . 1.333(5)
N9 N10 . 1.186(4)
N10 N11 . 1.153(5)
C1 C2 . 1.388(5)
C1 H1 . 0.9300
C2 C3 . 1.388(5)
C2 H2 . 0.9300
C3 C4 . 1.380(5)
C3 H3 . 0.9300
C4 C5 . 1.392(5)
C4 H4 . 0.9300
C5 C6 . 1.474(5)
C6 C7 . 1.389(5)
C7 C8 . 1.378(5)
C7 H7 . 0.9300
C8 C9 . 1.393(5)
C8 H8 . 0.9300
C9 C10 . 1.363(5)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 C12 . 1.383(5)
C11 H11 . 0.9300
C12 H12 . 0.9300
C13 C14 . 1.384(5)
C13 H13 . 0.9300
C14 C15 . 1.468(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 N11 1_545 0.93 2.54 3.413(5) 156.8
C7 H7 N5 1_545 0.93 2.52 3.450(4) 173.9
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309319
