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_7027277
_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_compound_source        synthesis
_chemical_formula_analytical     'C2 H4 Cu1.50 N13'
_chemical_formula_moiety         'C2 H4 Cu1.50 N13'
_chemical_formula_structural     'C2 H4 Cu1.50 N13'
_chemical_formula_sum            'C2 H4 Cu1.5 N13'
_chemical_formula_weight         305.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.48(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4444(15)
_cell_length_b                   11.1376(13)
_cell_length_c                   9.994(2)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.55
_cell_measurement_theta_min      4.70
_cell_volume                     929.7(3)
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1744
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        14.01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  0.1706
_exptl_absorpt_correction_T_min  0.1408
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_crystal_colour            'brown '
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'block '
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.7384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_obs         0.0882
_reflns_number_observed          1311
_reflns_number_total             1630
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900619Bsup1.cif
_cod_data_source_block           1.cif
_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 2.4.2 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^)+(0.0398P)^2^+0.7384P] 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^)+(0.0398P)^2^+0.7384P] 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        929.6(3)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_original_formula_sum        'C2 H4 Cu1.50 N13'
_cod_database_code               7027277