Bis(malonamide-κ^2^<i>O</i>,<i>O</i>')bis(nitrato-κ<i>O</i>)copper(II)
Mikhail A. Ershov; Vikenty G. Skvortsov; Yulia Yu. Pilchikova; Olga V. Koltsova; Kyrill Yu. Suponitsky; Acta Crystallographica Section E 62 (2006) m3073–m3075; doi:10.1107/S1600536806043649

data_2210955
_publ_section_title
;
 Bis(malonamide-\k^2^<i>O</i>,<i>O</i>')bis(nitrato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           CV2140
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3073
_journal_page_last               m3075
_journal_paper_doi               10.1107/S1600536806043649
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (N O3)2 (C3 H6 N2 O2)2]'
_chemical_formula_moiety         'C6 H12 Cu N6 O10'
_chemical_formula_sum            'C6 H12 Cu N6 O10'
_chemical_formula_weight         391.76
_chemical_name_systematic
;
Bis(malonamide-\k2O,O')-bis(nitrato-\kO)copper(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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.661(2)
_cell_angle_beta                 69.488(2)
_cell_angle_gamma                73.482(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8515(7)
_cell_length_b                   7.0698(7)
_cell_length_c                   7.4611(8)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      58.05
_cell_measurement_theta_min      5.86
_cell_volume                     322.75(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3545
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             199
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0241
_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^)+(0.028P)^2^+0.35P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                1663
_reflns_number_total             1683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2140.cif
_cod_data_source_block           I
_cod_database_code               2210955
_cod_database_fobs_code          2210955