Bis{μ-[6-(hydroxymethyl)-2-pyridyl]methanolato-κ^3^<i>N</i>,<i>O</i>:<i>O</i>}bis{[2,6-bis(hydroxymethyl)pyridine-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)} diacetate
Gupta, Akhilesh Kumar; Kim, Jinkwon; Acta Crystallographica Section C 59 (2003) m262–m264; doi:10.1107/S0108270103009326

data_2013442
_publ_section_title
;Bis{\m-[6-(hydroxymethyl)-2-pyridyl]methanolato-\k^3^<i>N</i>,<i>O</i>:<i>O</i>}bis{[2,6-bis(hydroxymethyl)pyridine-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)}
 diacetate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m262
_journal_page_last               m264
_journal_paper_doi               10.1107/S0108270103009326
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu2 (C7 H8 N O2)2 (C7 H9 N O2)2] (C2 H3 O2)2'
_chemical_formula_moiety         'C28 H34 Cu2 N4 O8 2+, 2C2 H3 O2 1-'
_chemical_formula_sum            'C32 H40 Cu2 N4 O12'
_chemical_formula_weight         799.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.150(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2520(10)
_cell_length_b                   12.1310(7)
_cell_length_c                   14.2226(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      19.94
_cell_volume                     1670.9(2)
_computing_cell_refinement       'CELDIM (Nonius, 1996)'
_computing_data_collection       'MACH3 (Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  '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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD4'
_diffrn_measurement_method       \q/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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3061
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   \f-scan
_exptl_absorpt_process_details   '(PSISCANS; North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.3695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2427
_reflns_number_total             2938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1016.cif
_cod_data_source_block           I
_cod_original_cell_volume        1671.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013442
_cod_database_fobs_code          2013442