Ring cleavage of imidazole to oxamide by reaction with dioxygen in the presence of a Cu^I^‒amine complex. Structure of μ-oxamidato-bis[(1,4,7-trimethyl-1,4,7-triazacyclononane)copper(II)] triiodide iodide
Flörke, U.; Haupt, H.-J.; Karpenstein, I.; Chaudhuri, P.; Acta Crystallographica Section C 49 (1993) 1625–1627; doi:10.1107/S0108270193002562

data_2001382
_publ_section_title
;
 Ring cleavage of imidazole to oxamide by reaction with dioxygen in the
 presence of a Cu^I^--amine complex. Structure of
 \m-oxamidato-bis[(1,4,7-trimethyl-1,4,7-triazacyclononane)copper(II)]
 triiodide iodide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1625
_journal_page_last               1627
_journal_paper_doi               10.1107/S0108270193002562
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H44 Cu2 I4 N8 O2'
_chemical_formula_sum            'C20 H44 Cu2 I4 N8 O2'
_chemical_formula_weight         1063.3
_chemical_name_systematic
;
\m-oxamidato-bis-[1,4,7-trimethyl-1,4,7-triazacyclononane copper(II)]
(triiodide)(iodide)
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.851(2)
_cell_length_b                   15.851(3)
_cell_length_c                   26.854(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     3341.9(11)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5381
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.96
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.3
_refine_diff_density_min         -1.8
_refine_ls_goodness_of_fit_obs   1.622
_refine_ls_hydrogen_treatment    'noref,  fixed at idealized positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2198
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\S^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2198
_reflns_number_total             3942
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sh1044.cif
_cod_data_source_block           sh1044_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\S^2^(F) +
0.0001F^2^]' 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^(F) + 0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001382