Tetrakis(μ-acetato-<i>O</i>,<i>O</i>')bis[(4-cyanopyridine-<i>N</i>)copper(II)]
Das, Birinchi K.; Barman, Rama K.; Acta Crystallographica Section C 57 (2001) 1025–1026; doi:10.1107/S0108270101009052

data_2012233
_publ_section_title
Tetrakis(\m-acetato-<i>O</i>,<i>O</i>')bis[(4-cyanopyridine-<i>N</i>)copper(II)]
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1025
_journal_page_last               1026
_journal_paper_doi               10.1107/S0108270101009052
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C6 H4 N2)2]'
_chemical_formula_moiety         'C20 H20 Cu2 N4 O8'
_chemical_formula_sum            'C20 H20 Cu2 N4 O8'
_chemical_formula_weight         571.48
_chemical_name_common
;
Copper(II) acetate 4-cyanopyridine adduct
;
_chemical_name_systematic
;
tetrakis(\m-acetato-O,O')bis(4-cyanopyridine-N)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'
_cell_angle_alpha                95.88(4)
_cell_angle_beta                 112.78(4)
_cell_angle_gamma                92.09(4)
_cell_formula_units_Z            1
_cell_length_a                   7.734(5)
_cell_length_b                   8.432(3)
_cell_length_c                   9.782(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      8.2
_cell_volume                     583.0(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEPIII in WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2222
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  .741
_exptl_absorpt_correction_T_min  .700
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             290
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .16
_refine_diff_density_max         .25
_refine_diff_density_min         -.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .072
_reflns_number_gt                1845
_reflns_number_total             2055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1144.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012233
_cod_database_fobs_code          2012233