Hexaaquacadmium(II) bis{[<i>N</i>-(2-oxidobenzylidene)alanylglycinato]cuprate(II)} dodecahydrate
Wen-Long Liu; Yan-Yan Zhang; Yao Lu; Xiao-Ya Hu; Acta Crystallographica Section E 62 (2006) m1582–m1583; doi:10.1107/S160053680602229X

data_2209618
_publ_section_title
;
 Hexaaquacadmium(II)
 bis{[<i>N</i>-(2-oxidobenzylidene)alanylglycinato]cuprate(II)}
 dodecahydrate
;
_journal_coeditor_code           OB2027
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1582
_journal_page_last               m1583
_journal_paper_doi               10.1107/S160053680602229X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (H2 O)6] [Cu (C12 H11 N2 O4)]2, 12H2 O'
_chemical_formula_moiety         'Cd H12 O6 2+, 2C12 H11 Cu N2 O4 -, 12H2 O'
_chemical_formula_sum            'C24 H58 Cd Cu2 N4 O26'
_chemical_formula_weight         1058.22
_chemical_name_systematic
;
Hexaaquacadmium(II)
bis{[N-(2-oxidobenzylidene)alanylglycinato]cuprate(II)} dodecahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.458(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.635(5)
_cell_length_b                   11.815(2)
_cell_length_c                   14.584(3)
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.22
_cell_volume                     4378.3(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10785
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2766
_reflns_number_total             3893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        4378.2(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209618
_cod_database_fobs_code          2209618