Extended network via hydrogen bond linkages of zig-zag co-ordination chains [{Cu2(trans-oxen)(μ-OH)(μ-H2O)}n]n+ or [Cu2(trans-oxen)(μ-OCN)2]n [H2oxen = N,N′-bis(2-aminoethyl)oxamide]
Chen, Zhong-Ning; Zhang, Hua-Xin; Yu, Kai-Bei; Zheng, Kang-Cheng; Cai, Hu; Kang, Bei-Sheng; Journal of the Chemical Society, Dalton Transactions  (1998) 1133–; doi:10.1039/a708615f

data_7028069
_publ_section_title
;
 Extended network via hydrogen bond linkages of zig-zag co-ordination
 chains [{Cu2(trans-oxen)(\m-OH)(\m-H2O)}n]n+ or
 [Cu2(trans-oxen)(\m-OCN)2]n
 [H2oxen&#x2005;=&#x2005;N,N&#x2032;-bis(2-aminoethyl)oxamide]
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1133
_journal_paper_doi               10.1039/a708615f
_journal_year                    1998
_chemical_formula_sum            'C3 H9.5 Br0.5 Cu N2 O3'
_chemical_formula_weight         225.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   14.873(2)
_cell_length_b                   14.873(2)
_cell_length_c                   34.872(7)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.27
_cell_measurement_theta_min      2.77
_cell_volume                     6680.4(18)
_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  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2733
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        2.55
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.582
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.909
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1323
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.910
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0866
_refine_ls_wR_factor_obs         0.0820
_reflns_number_observed          965
_reflns_number_total             1323
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f708615sup1.cif
_cod_data_source_block           y475
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] 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^)+(0.0540P)^2^+0.0000P] 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        6680.2(19)
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'C3 H9.50 Br0.50 Cu N2 O3'
_cod_database_code               7028069