A binuclear iminodiacetato–copper(II) complex with the <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethylene)hydrazine ligand as spacer
Kundu, Nabanita; Chatterjee, Pabitra Baran; Chaudhury, Muktimoy; Tiekink, Edward R. T.; Acta Crystallographica Section E 61 (2005) m1583–m1585; doi:10.1107/S1600536805021549

data_2206500
_publ_section_title
;
 A binuclear iminodiacetato--copper(II) complex with the
 <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethylene)hydrazine ligand as
 spacer
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1583
_journal_page_last               m1585
_journal_paper_doi               10.1107/S1600536805021549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C4 H5 N O4)2 (C12 H10 N4) (H2 O)4]'
_chemical_formula_moiety         'C20 H28 Cu2 N6 O12'
_chemical_formula_sum            'C20 H28 Cu2 N6 O12'
_chemical_formula_weight         671.58
_chemical_name_systematic
;
\m-N,N'-bis(pyridin-4-ylmethylene)hydrazine-
bis[diaqua(iminodiacetato)copper(II)]
;
_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
_cell_angle_beta                 103.190(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5799(6)
_cell_length_b                   27.775(3)
_cell_length_c                   7.0321(6)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      3.1
_cell_volume                     1251.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'DIRDIF92 PATTY (Beurskens <i>et al.</i>, 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10424
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                2571
_reflns_number_total             3624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6155.cif
_cod_data_source_block           I
_cod_original_cell_volume        1251.2(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2206500
_cod_database_fobs_code          2206500