Di-μ-acetato-bis[(acetato-κ^2^<i>O</i>,<i>O</i>')bis(isonicotinamide-κ<i>N</i>)copper(II)]
Perec, Mireille; Baggio, Ricardo; Acta Crystallographica Section E 66 (2010) m275–m276; doi:10.1107/S1600536810004393

data_2225259
_publ_section_title
Di-\m-acetato-bis[(acetato-\k^2^<i>O</i>,<i>O</i>')bis(isonicotinamide-\k<i>N</i>)copper(II)]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m275
_journal_page_last               m276
_journal_paper_doi               10.1107/S1600536810004393
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C6 H6 N2 O)4]'
_chemical_formula_moiety         'C32 H36 Cu2 N8 O12'
_chemical_formula_sum            'C32 H36 Cu2 N8 O12'
_chemical_formula_weight         851.77
_chemical_name_systematic
Di-\m-acetato-bis[(acetato-\k^2^<i>O</i>,<i>O</i>')bis(isonicotinamide-\k<i>N</i>)copper(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.910(2)
_cell_length_b                   11.462(2)
_cell_length_c                   15.644(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     1897.8(7)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software, (Molecular Structure
Corporation, 1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software, (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software, (Molecular Structure
Corporation, 1988)
;
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC6 Difractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12257
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2384
_reflns_number_total             3736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5326.cif
_cod_data_source_block           I
_cod_original_cell_volume        1897.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225259
_cod_database_fobs_code          2225259