Hexaaquacadmium(II) bis{[<i>N</i>-(2-oxidobenzylidene)glycyl-<small>L</small>-leucinato]cuprate(II)} dihydrate
Guolin Zhang; Lihua Ye; Yanyan Zhang; Wenlong Liu; Acta Crystallographica Section E 64 (2008) m94–m95; doi:10.1107/S1600536807063635

data_2217293
_publ_section_title
;Hexaaquacadmium(II)
 bis{[<i>N</i>-(2-oxidobenzylidene)glycyl-<small>L</small>-leucinato]cuprate(II)}
 dihydrate
;
_journal_coeditor_code           SI2059
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m94
_journal_page_last               m95
_journal_paper_doi               10.1107/S1600536807063635
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (H2 O)6] [Cu (C15 H17 N2 O4)]2, 2H2 O'
_chemical_formula_moiety         'Cd H12 O6 2+, 2(C15 H17 Cu N2 O4 -), 2(H2 O)'
_chemical_formula_sum            'C30 H50 Cd Cu2 N4 O16'
_chemical_formula_weight         962.22
_chemical_name_systematic
;
Hexaaquacadmium(II)
bis{[<i>N</i>-(2-oxidobenzylidene)glycyl-L-leucinato]cuprate(II)} dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0569(6)
_cell_length_b                   17.4745(14)
_cell_length_c                   15.9430(13)
_cell_measurement_reflns_used    7167
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.33
_cell_volume                     1932.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15044
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack (1983), 3005 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6936
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                6430
_reflns_number_total             6936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217293
_cod_database_fobs_code          2217293