<i>catena</i>-Poly[copper(II)-di-μ~2~-1,1-azido-copper(II)-μ~2~-acetato-μ~2~-1,1-azido-μ~2~-(dimethyl sulfoxide)-copper(II)-di-μ~2~-1,1-azido]
Kelan Li; Feihua Luo; Xuegang Song; Zongqiu Hu; Acta Crystallographica Section E 63 (2007) m3156–m3156; doi:10.1107/S1600536807059247

data_2216639
_publ_section_title
;<i>catena</i>-Poly[copper(II)-di-\m~2~-1,1-azido-copper(II)-\m~2~-acetato-\m~2~-1,1-azido-\m~2~-(dimethyl
 sulfoxide)-copper(II)-di-\m~2~-1,1-azido]
;
_journal_coeditor_code           LH2563
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3156
_journal_page_last               m3156
_journal_paper_doi               10.1107/S1600536807059247
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu3 (C2 H3 O2)2 (N3)4 (C2 H6 O S)2]'
_chemical_formula_moiety         'C8 H18 Cu3 N12 O6 S2'
_chemical_formula_sum            'C8 H18 Cu3 N12 O6 S2'
_chemical_formula_weight         633.13
_chemical_name_systematic
;
catena-Poly[copper(II)-di-\m~2~-1,1-azido-copper(II)-\m~2~-acetato-
\m~2~-1,1-azido-\m~2~-(dimethyl sulfoxide)-copper(II)-di-\m~2~-1,1-azido]
;
_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-97
_cell_angle_alpha                90.386(2)
_cell_angle_beta                 112.6870(10)
_cell_angle_gamma                116.2610(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5205(9)
_cell_length_b                   8.6624(9)
_cell_length_c                   9.4999(10)
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.38
_cell_volume                     566.66(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       '\f and \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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3467
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             317
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2182
_reflns_number_total             2404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2563.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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2216639
_cod_database_fobs_code          2216639