Hexaaquacobalt(II) bis{[<i>N</i>-(4-methoxy-2-oxidobenzylidene)glycylglycinato]copper(II)} hexahydrate
Yao, Gan-Bing; Jiang, Jia-Xun; Yuan, Li-Min; Ren, Xiao-Ming; Acta Crystallographica Section E 65 (2009) m1316–; doi:10.1107/S1600536809040045

data_2224072
_publ_section_title
;
 Hexaaquacobalt(II)
 bis{[<i>N</i>-(4-methoxy-2-oxidobenzylidene)glycylglycinato]copper(II)}
 hexahydrate
;
_journal_coeditor_code           XU2621
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1316
_journal_paper_doi               10.1107/S1600536809040045
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (H2 O)6] [Cu (C12 H11 N2 O5)]2, 6H2 O'
_chemical_formula_moiety         'Co H12 O6 2+, 2(C12 H11 Cu N2 O5 -), 6(H2 O)'
_chemical_formula_sum            'C24 H46 Co Cu2 N4 O22'
_chemical_formula_weight         928.66
_chemical_name_systematic
;
Hexaaquacobalt(II)
bis{[<i>N</i>-(4-methoxy-2-oxidobenzylidene)glycylglycinato]copper(II)}
hexahydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.705(4)
_cell_angle_beta                 76.616(5)
_cell_angle_gamma                81.085(4)
_cell_formula_units_Z            1
_cell_length_a                   7.834(2)
_cell_length_b                   10.835(3)
_cell_length_c                   11.474(3)
_cell_measurement_reflns_used    2213
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.85
_cell_volume                     916.7(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4773
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.6577
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2801
_reflns_number_total             3345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2621.cif
_cod_data_source_block           I
_cod_database_code               2224072
_cod_database_fobs_code          2224072