Triaquabis{μ-<i>N</i>-[<i>N</i>-(4-methoxy-2-oxidobenzylidene)glycyl]glycinato(3{-})}cadmium(II)dicopper(II) dihydrate
Jiang, Jiaxun; Lu, Yao; Yuan, Limin; Liu, Wenlong; Acta Crystallographica Section E 65 (2009) m1281–; doi:10.1107/S1600536809039440

data_2223934
_publ_section_title
;Triaquabis{\m-<i>N</i>-[<i>N</i>-(4-methoxy-2-oxidobenzylidene)glycyl]glycinato(3{-})}cadmium(II)dicopper(II)
 dihydrate
;
_journal_coeditor_code           NG2653
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1281
_journal_paper_doi               10.1107/S1600536809039440
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd Cu2 (C12 H11 N2 O5)2 (H2 O1)3], 2H2 O'
_chemical_formula_moiety         'C24 H28 Cd Cu2 N4 O13, 2(H2 O)'
_chemical_formula_sum            'C24 H32 Cd Cu2 N4 O15'
_chemical_formula_weight         856.02
_chemical_name_systematic
;
Triaquabis{\m-<i>N</i>-[<i>N</i>-(4-methoxy-2-\
oxidobenzylidene)glycyl]glycinato(3-)}cadmium(II)dicopper(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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.175(4)
_cell_angle_beta                 103.168(3)
_cell_angle_gamma                90.148(4)
_cell_formula_units_Z            2
_cell_length_a                   9.813(2)
_cell_length_b                   12.547(3)
_cell_length_c                   12.598(3)
_cell_measurement_reflns_used    6310
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.41
_cell_volume                     1506.0(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Burker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.7984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4763
_reflns_number_total             5169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2653.cif
_cod_data_source_block           I
_cod_database_code               2223934
_cod_database_fobs_code          2223934