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_7028068
_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            'C8 H14 Cu2 N6 O5'
_chemical_formula_weight         401.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8780(10)
_cell_length_b                   6.8970(10)
_cell_length_c                   16.1170(10)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.02
_cell_measurement_theta_min      3.45
_cell_volume                     1364.0(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  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1940
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        2.50
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.150
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0064(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   1.018
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1813
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_obs          0.0234
_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^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0598
_refine_ls_wR_factor_obs         0.0582
_reflns_number_observed          1484
_reflns_number_total             1813
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f708615sup1.cif
_cod_data_source_block           y498
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0387P)^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^)+(0.0387P)^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        1364.0(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028068