<i>trans</i>-Bis(hydrogen maleato-κ<i>O</i>)bis(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)copper(II)
Sieroń, Lesław; Acta Crystallographica Section E 63 (2007) m862–m864; doi:10.1107/S1600536807008008

data_2212661
_publ_section_title
;<i>trans</i>-Bis(hydrogen
 maleato-\k<i>O</i>)bis(pyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)copper(II)
;
_journal_coeditor_code           OM2103
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m862
_journal_page_last               m864
_journal_paper_doi               10.1107/S1600536807008008
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C4 H3 O4)2 (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C20 H18 Cu N4 O10'
_chemical_formula_sum            'C20 H18 Cu N4 O10'
_chemical_formula_weight         537.93
_chemical_name_systematic
;trans-Bis(hydrogen
 maleato-\kO)bis(pyridine-2-carboxamide-\k^2^N^1^,O)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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 91.190(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0611(10)
_cell_length_b                   12.6061(9)
_cell_length_c                   7.8818(6)
_cell_measurement_reflns_used    6086
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      3.04
_cell_volume                     1098.78(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
PLATON (Spek, 2003) and publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2003)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9434
_diffrn_reflns_reduction_process
;
Profile-fitting data reduction algorithm based on 3D profile
analysis.
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.268
_refine_ls_extinction_coef       0.0138(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2003)'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0452P)^2^+0.083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                1638
_reflns_number_total             1917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212661
_cod_database_fobs_code          2212661