Di-μ-formato-1κ^2^<i>O</i>:2κ^2^<i>O</i>'-di-μ-pyridin-2-olato-1κ<i>O</i>:2κ<i>N</i>;1κ<i>N</i>:2κ<i>O</i>-bis[(2-pyridone-κ<i>O</i>)copper(II)] acetonitrile 1.02-solvate
Lea Glažar; Marjeta Radišek; Primož Šegedin; Amalija Golobič; Acta Crystallographica Section C 61 (2005) m526–m528; doi:10.1107/S0108270105033871

data_2015105
_publ_section_title
;Di-\m-formato-1\k^2^<i>O</i>:2\k^2^<i>O</i>'-di-\m-pyridin-2-olato-1\k<i>O</i>:2\k<i>N</i>;1\k<i>N</i>:2\k<i>O</i>-bis[(2-pyridone-\k<i>O</i>)copper(II)]
 acetonitrile 1.02-solvate
;
_journal_coeditor_code           AV1269
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m526
_journal_page_last               m528
_journal_paper_doi               10.1107/S0108270105033871
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C H O2)2 (C5 H4 N O)2 (C5 H5 N O)2], 1.02(3)C H3 C N'
_chemical_formula_moiety         'C22 H20 Cu2 N4 O8, 1.02C2 H3 N'
_chemical_formula_sum            'C24.04 H23.06 Cu2 N5.02 O8'
_chemical_formula_weight         637.39
_chemical_name_systematic
;
Di-\m-formato-1\k^2^O:2\k^2^O'-di-\m-pyridin-2-olato-1\kO:2\kN;1\kN:2\kO-
bis[(2-pyridone-\kO)copper(II)] acetonitrile 1.02-solvate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.078(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.1571(8)
_cell_length_b                   15.3971(5)
_cell_length_c                   7.1673(2)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2832.80(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'Xtal3.6 and PLATON (Spek, 2003)'
_computing_structure_refinement  'Xtal3.6 (Hall et al., 1999)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13938
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    1.55
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       plate
_exptl_crystal_F_000             1297.8
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.155
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;A Regina weighting scheme (Wang & Robertson, 1985) using the normal
equation
 of the second order was applied for individual reflections so that w=
A(0,0)
 + A(1,0)V(F) + A(0,1)V(S) + A(2,0)V(F)^2^ + A(0,2)V(S)^2^ +
A(1,1)V(F)V(S),
 where V(F)= F~obs~/F~obs~(max), F~obs~(max)= 274.38
 and
V(S)=(sin\q/\l)/((sin\q/\l)(max)), (sin\q/\l)(max)= 0.6486. The
 parameters
were: A(0,0)=151.7662, A(1,0)=0.0099395, A(0,1)=-587.9600,
 A(2,0)=-0.0003962,
A(1,1)=0.0243166 , A(0,2)=570.2360.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .048
_refine_ls_wR_factor_ref         .044
_reflns_number_gt                2605
_reflns_number_total             3182
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            av1269.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015105
_cod_database_fobs_code          2015105