Linear trinuclear and one-dimensional copper(II) complexes containing co-bridging end-on azido and triazole ligands. Crystal structures and magnetic properties of [Cu3(atrz)2(N3)6] and [Cu(atrz)2(N3)]NO3 (atrz = 4-amino-1,2,4-triazole)
Liu, Jia-Cheng; Fu, De-Gang; Zhuang, Jin-Zhong; Duan, Chun-Ying; You, Xiao-Zeng; Journal of the Chemical Society, Dalton Transactions  (1999) 2337–; doi:10.1039/a900619b

data_7027278
_publ_section_title
;
 Linear trinuclear and one-dimensional copper(II) complexes containing
 co-bridging end-on azido and triazole ligands. Crystal structures and
 magnetic properties of [Cu3(atrz)2(N3)6] and [Cu(atrz)2(N3)]NO3
 (atrz&#x2005;=&#x2005;4-amino-1,2,4-triazole)
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2337
_journal_paper_doi               10.1039/a900619b
_journal_year                    1999
_chemical_formula_analytical     'C8 H16 Cu2 N24 O6'
_chemical_formula_moiety         'C8 H16 Cu2 N24 O6'
_chemical_formula_structural     'C8 H16 Cu2 N24 O6'
_chemical_formula_sum            'C8 H16 Cu2 N24 O6'
_chemical_formula_weight         671.53
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                70.95(2)
_cell_angle_beta                 84.824(13)
_cell_angle_gamma                74.253(15)
_cell_formula_units_Z            1
_cell_length_a                   7.0069(11)
_cell_length_b                   8.533(2)
_cell_length_c                   11.013(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.11
_cell_measurement_theta_min      5.07
_cell_volume                     599.0(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2632
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        5.62
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  0.4722
_exptl_absorpt_correction_T_min  0.2718
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale-green                 '
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.8110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1352
_refine_ls_wR_factor_obs         0.1312
_reflns_number_observed          1944
_reflns_number_total             2073
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900619Bsup1.cif
_cod_data_source_block           2.cif
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.8110P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.8110P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        599.1(2)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7027278