Tetrakis(μ-acetato-<i>O</i>:<i>O</i>')bis(1,5,9-triazacyclododecane-2,4-dione-<i>N</i>^9^)dicopper(II)(<i>Cu</i>—<i>Cu</i>)
Clarke, A. J.; Carmichael, A. J.; Errington, W.; Moore, P.; Acta Crystallographica Section C 51 (1995) 2279–2282; doi:10.1107/S0108270195006512

data_2004101
_publ_section_title
Tetrakis(\m-acetato-<i>O</i>:<i>O</i>')bis(1,5,9-triazacyclododecane-2,4-dione-<i>N</i>^9^)dicopper(II)(<i>Cu</i>---<i>Cu</i>)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2279
_journal_page_last               2282
_journal_paper_doi               10.1107/S0108270195006512
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C26 H46 Cu2 N6 O12'
_chemical_formula_sum            'C26 H46 Cu2 N6 O12'
_chemical_formula_weight         761.8
_chemical_name_systematic
;
Tetrakis(\m-acetato-\kO:\kO')-bis(1,5,9-triazacyclododecane-2,4-dione-N^9^)-
dicopper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                75.52(8)
_cell_angle_beta                 69.61(7)
_cell_angle_gamma                80.45(7)
_cell_formula_units_Z            1
_cell_length_a                   8.568(9)
_cell_length_b                   9.333(4)
_cell_length_c                   11.972(13)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      9
_cell_volume                     865.6(14)
_computing_cell_refinement       'Siemens P3R3 system'
_computing_data_collection       'Siemens P3R3 system'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P3R3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2953
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'Gaussian (Alcock, 1970)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.201
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.430
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.034P)^2^+1.68P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1257
_refine_ls_wR_factor_obs         0.0863
_reflns_number_observed          2333
_reflns_number_total             2733
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1015.cif
_cod_data_source_block           cuclar2ab
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.034P)^2^+1.68P] 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^)+(0.034P)^2^+1.68P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004101