Bis[μ-5-(pyrazin-2-yl)tetrazol-1-ido]bis[azido(2,2'-bipyridine)copper(II)]
Yan-Jun Zhang; Xin Fang; Ming-Lei Cao; Hai-Yang Yu; Jun-Dong Wang; Acta Crystallographica Section E 63 (2007) m2630–m2630; doi:10.1107/S1600536807046764

data_2215671
_publ_section_title
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 Bis[\m-5-(pyrazin-2-yl)tetrazol-1-ido]bis[azido(2,2'-bipyridine)copper(II)]
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_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
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Bis[\m-5-(pyrazin-2-yl)tetrazol-1-ido]bis[azido(2,2'-bipyridine)copper(II)]
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_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       '\w 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/[\s^2^(Fo^2^)+(0.0895P)^2^+] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            sj2359.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2215671
_cod_database_fobs_code          2215671