<i>trans</i>-Bis(4-aminopyridine-κ<i>N</i>)bis(succinimidato-κ<i>N</i>)copper(II) dihydrate
Akitsu, Takashiro; Einaga, Yasuaki; Acta Crystallographica Section E 62 (2006) m625–m627; doi:10.1107/S1600536806006209

data_2208396
_publ_section_title
;<i>trans</i>-Bis(4-aminopyridine-\k<i>N</i>)bis(succinimidato-\k<i>N</i>)copper(II)
 dihydrate
;
_journal_coeditor_code           OB6607
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m625
_journal_page_last               m627
_journal_paper_doi               10.1107/S1600536806006209
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C4 H4 N O2)2 (C5 H6 N2)2]. 2H2 O'
_chemical_formula_moiety         ' C18 H20 Cu N6 O4, 2(H2 O)'
_chemical_formula_sum            'C18 H24 Cu N6 O6'
_chemical_formula_weight         483.98
_chemical_name_systematic
;
trans-Bis(4-aminopyridine-\kN)bis(succinimidato-\kN)copper(II) dihydrate
;
_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
_cell_angle_alpha                65.04(2)
_cell_angle_beta                 86.86(3)
_cell_angle_gamma                67.59(2)
_cell_formula_units_Z            1
_cell_length_a                   7.945(2)
_cell_length_b                   8.729(3)
_cell_length_c                   9.161(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      10.1
_cell_volume                     528.2(3)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2736
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             251.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0697P)^2^+0.5544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                1771
_reflns_number_total             2430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6607.cif
_cod_data_source_block           I
_cod_database_code               2208396