#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/96/2209618.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209618
loop_
_publ_author_name
'Wen-Long Liu'
'Yan-Yan Zhang'
'Yao Lu'
'Xiao-Ya Hu'
_publ_section_title
;
 Hexaaquacadmium(II)
 bis{[N-(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       'φ and ω'
_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/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu 0.72880(2) 0.42398(4) 0.61928(5) 0.03845(17) Uani d . 1
Cd Cd 0.5000 0.5000 0.5000 0.03851(15) Uani d S 1
C C1 0.72121(17) 0.1831(3) 0.6100(4) 0.0390(11) Uani d . 1
C C2 0.69253(19) 0.0844(4) 0.5960(4) 0.0450(12) Uani d . 1
H H2 0.6573 0.0897 0.5808 0.054 Uiso calc R 1
C C3 0.7144(2) -0.0217(4) 0.6038(4) 0.0538(14) Uani d . 1
H H3 0.6939 -0.0859 0.5942 0.065 Uiso calc R 1
C C4 0.7666(2) -0.0329(4) 0.6258(4) 0.0572(15) Uani d . 1
H H4 0.7816 -0.1040 0.6318 0.069 Uiso calc R 1
C C5 0.79542(19) 0.0627(4) 0.6385(4) 0.0521(13) Uani d . 1
H H5 0.8303 0.0555 0.6518 0.063 Uiso calc R 1
C C6 0.77477(17) 0.1709(4) 0.6326(3) 0.0394(12) Uani d . 1
C C7 0.80961(17) 0.2654(4) 0.6491(4) 0.0448(12) Uani d . 1
H H7 0.8435 0.2493 0.6595 0.054 Uiso calc R 1
C C8 0.83646(17) 0.4600(4) 0.6678(4) 0.0418(12) Uani d . 1
H H8 0.8490 0.4519 0.6159 0.050 Uiso calc R 1
C C9 0.88370(18) 0.4514(4) 0.7739(4) 0.0629(16) Uani d . 1
H H9A 0.8719 0.4478 0.8257 0.094 Uiso calc R 1
H H9B 0.9057 0.5166 0.7858 0.094 Uiso calc R 1
H H9C 0.9033 0.3842 0.7773 0.094 Uiso calc R 1
C C10 0.80885(17) 0.5735(4) 0.6509(4) 0.0377(11) Uani d . 1
C C11 0.72636(16) 0.6646(4) 0.6133(4) 0.0423(12) Uani d . 1
H H11A 0.7247 0.7067 0.5548 0.051 Uiso calc R 1
H H11B 0.7402 0.7141 0.6732 0.051 Uiso calc R 1
C C12 0.67171(17) 0.6223(4) 0.5905(4) 0.0393(11) Uani d . 1
N N1 0.79790(13) 0.3690(3) 0.6507(3) 0.0376(9) Uani d . 1
N N2 0.75980(14) 0.5668(3) 0.6330(3) 0.0392(9) Uani d . 1
O O1 0.69782(11) 0.2811(2) 0.6041(3) 0.0464(9) Uani d . 1
O O2 0.83367(11) 0.6633(2) 0.6549(3) 0.0492(9) Uani d . 1
O O3 0.66478(11) 0.5154(2) 0.5866(3) 0.0438(8) Uani d . 1
O O4 0.63717(12) 0.6933(2) 0.5760(3) 0.0512(9) Uani d . 1
O O1W 0.56452(12) 0.4519(3) 0.4613(3) 0.0630(10) Uani d . 1
H H1A 0.5898 0.4235 0.5146 0.095 Uiso d R 1
H H1B 0.5530 0.4032 0.4130 0.095 Uiso d R 1
O O2W 0.44992(12) 0.5641(2) 0.3340(2) 0.0491(8) Uani d . 1
H H2A 0.4562 0.6338 0.3306 0.074 Uiso d R 1
H H2B 0.4175 0.5554 0.3170 0.074 Uiso d R 1
O O3W 0.45982(11) 0.3320(2) 0.4351(3) 0.0491(9) Uani d . 1
H H3A 0.4710 0.2826 0.4829 0.074 Uiso d R 1
H H3B 0.4268 0.3397 0.4116 0.074 Uiso d R 1
O O4W 0.56683(13) 0.3468(3) 0.2997(3) 0.0669(10) Uani d . 1
H H4A 0.5628 0.2878 0.2633 0.100 Uiso d R 1
H H4B 0.5602 0.4052 0.2618 0.100 Uiso d R 1
O O5W 0.5000 0.6942(3) 0.2500 0.0559(13) Uani d S 1
H H5A 0.5258 0.6662 0.3027 0.067 Uiso d R 1
O O6W 0.46974(13) 0.8411(3) 0.4632(3) 0.0631(10) Uani d . 1
H H6A 0.4765 0.8425 0.5264 0.076 Uiso d R 1
H H6B 0.4440 0.7968 0.4299 0.095 Uiso d R 1
O O7W 0.5000 0.8450(5) 0.7500 0.0849(18) Uani d S 1
H H7A 0.4811 0.8995 0.7138 0.102 Uiso d R 1
O O8W 0.38055(11) 0.7233(3) 0.3348(3) 0.0548(9) Uani d . 1
H H8A 0.3618 0.7472 0.2736 0.082 Uiso d R 1
H H8B 0.3608 0.6939 0.3574 0.082 Uiso d R 1
O O9W 0.41219(12) 0.1809(3) 0.6080(3) 0.0598(10) Uani d . 1
H H9D 0.4067 0.2189 0.6515 0.090 Uiso d R 1
H H9E 0.3868 0.1907 0.5478 0.090 Uiso d R 1
O O10W 0.47214(14) 0.0103(3) 0.5947(3) 0.0749(12) Uani d . 1
H H10A 0.4865 0.0435 0.5624 0.112 Uiso d R 1
H H10B 0.4461 0.0492 0.5898 0.090 Uiso d R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu N2 . . 179.37(16) yes
O1 Cu N1 . . 95.91(14) yes
N2 Cu N1 . . 83.93(15) yes
O1 Cu O3 . . 97.30(12) yes
N2 Cu O3 . . 82.85(13) yes
N1 Cu O3 . . 166.70(13) yes
O1W Cd O1W . 5_666 180.0000(10) ?
O1W Cd O3W . 5_666 90.48(11) ?
O1W Cd O3W 5_666 5_666 89.52(11) ?
O1W Cd O3W . . 89.52(11) yes
O1W Cd O3W 5_666 . 90.48(11) ?
O3W Cd O3W 5_666 . 180.0 ?
O1W Cd O2W . 5_666 89.75(12) ?
O1W Cd O2W 5_666 5_666 90.25(12) ?
O3W Cd O2W 5_666 5_666 84.19(11) ?
O3W Cd O2W . 5_666 95.81(11) ?
O1W Cd O2W . . 90.25(12) yes
O1W Cd O2W 5_666 . 89.75(12) ?
O3W Cd O2W 5_666 . 95.81(11) ?
O3W Cd O2W . . 84.19(11) yes
O2W Cd O2W 5_666 . 180.0000(10) ?
O1 C1 C2 . . 118.7(4) ?
O1 C1 C6 . . 124.5(4) ?
C2 C1 C6 . . 116.8(4) ?
C3 C2 C1 . . 122.4(4) ?
C3 C2 H2 . . 118.8 ?
C1 C2 H2 . . 118.8 ?
C2 C3 C4 . . 120.4(5) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 118.4(5) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
C4 C5 C6 . . 122.7(5) ?
C4 C5 H5 . . 118.7 ?
C6 C5 H5 . . 118.7 ?
C5 C6 C1 . . 119.3(4) ?
C5 C6 C7 . . 117.3(4) ?
C1 C6 C7 . . 123.4(4) ?
N1 C7 C6 . . 125.5(4) ?
N1 C7 H7 . . 117.3 ?
C6 C7 H7 . . 117.3 ?
N1 C8 C10 . . 108.8(3) ?
N1 C8 C9 . . 111.6(4) ?
C10 C8 C9 . . 112.2(4) ?
N1 C8 H8 . . 108.0 ?
C10 C8 H8 . . 108.0 ?
C9 C8 H8 . . 108.0 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O2 C10 N2 . . 126.1(4) ?
O2 C10 C8 . . 119.7(4) ?
N2 C10 C8 . . 114.2(4) ?
N2 C11 C12 . . 107.5(3) ?
N2 C11 H11A . . 110.2 ?
C12 C11 H11A . . 110.2 ?
N2 C11 H11B . . 110.2 ?
C12 C11 H11B . . 110.2 ?
H11A C11 H11B . . 108.5 ?
O4 C12 O3 . . 124.6(4) ?
O4 C12 C11 . . 118.3(4) ?
O3 C12 C11 . . 117.2(4) ?
C7 N1 C8 . . 121.4(4) ?
C7 N1 Cu . . 124.8(3) ?
C8 N1 Cu . . 113.6(3) ?
C10 N2 C11 . . 123.0(4) ?
C10 N2 Cu . . 119.2(3) ?
C11 N2 Cu . . 117.5(3) ?
C1 O1 Cu . . 125.8(3) ?
C12 O3 Cu . . 114.8(3) ?
Cd O1W H1A . . 108.8 ?
Cd O1W H1B . . 109.2 ?
H1A O1W H1B . . 109.5 ?
Cd O2W H2A . . 109.5 ?
Cd O2W H2B . . 109.5 ?
H2A O2W H2B . . 109.5 ?
Cd O3W H3A . . 109.3 ?
Cd O3W H3B . . 109.3 ?
H3A O3W H3B . . 109.5 ?
H4A O4W H4B . . 109.5 ?
H6A O6W H6B . . 109.5 ?
H8A O8W H8B . . 109.5 ?
H9D O9W H9E . . 109.5 ?
H10A O10W H10B . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . 1.872(3) yes
Cu N2 . 1.874(3) yes
Cu N1 . 1.926(3) yes
Cu O3 . 1.987(3) yes
Cd O1W . 2.240(3) yes
Cd O1W 5_666 2.240(3) ?
Cd O3W 5_666 2.270(3) ?
Cd O3W . 2.270(3) yes
Cd O2W 5_666 2.300(3) ?
Cd O2W . 2.300(3) yes
C1 O1 . 1.321(5) ?
C1 C2 . 1.387(6) ?
C1 C6 . 1.420(6) ?
C2 C3 . 1.382(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.382(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.359(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.395(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.442(6) ?
C7 N1 . 1.272(5) ?
C7 H7 . 0.9300 ?
C8 N1 . 1.477(5) ?
C8 C10 . 1.517(6) ?
C8 C9 . 1.518(6) ?
C8 H8 . 0.9800 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 O2 . 1.264(5) ?
C10 N2 . 1.307(5) ?
C11 N2 . 1.443(5) ?
C11 C12 . 1.526(5) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 O4 . 1.239(5) ?
C12 O3 . 1.276(5) ?
O1W H1A . 0.8500 ?
O1W H1B . 0.8501 ?
O2W H2A . 0.8499 ?
O2W H2B . 0.8499 ?
O3W H3A . 0.8499 ?
O3W H3B . 0.8501 ?
O4W H4A . 0.8501 ?
O4W H4B . 0.8500 ?
O5W H5A . 0.8500 ?
O6W H6A . 0.8501 ?
O6W H6B . 0.8499 ?
O7W H7A . 0.8499 ?
O8W H8A . 0.8500 ?
O8W H8B . 0.8501 ?
O9W H9D . 0.8501 ?
O9W H9E . 0.8500 ?
O10W H10A . 0.8499 ?
O10W H10B . 0.8501 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1A O3 . 0.85 2.19 2.703(4) 118.4 yes
O1W H1B O4W . 0.85 1.98 2.692(5) 140.1 yes
O2W H2A O5W . 0.85 2.20 2.746(4) 122.3 yes
O2W H2B O8W . 0.85 2.32 2.740(4) 110.9 yes
O3W H3A O6W 5_666 0.85 2.10 2.774(4) 136.1 yes
O3W H3B O4 5_666 0.85 1.96 2.723(4) 148.8 yes
O4W H4A O7W 5_666 0.85 2.33 2.836(6) 118.9 yes
O4W H4A O7W 6_565 0.85 2.33 2.836(6) 118.9 no
O4W H4B O2W 2_655 0.85 2.28 3.124(5) 175.1 yes
O5W H5A O9W 5_666 0.85 2.45 2.826(4) 108.0 yes
O6W H6A O10W 1_565 0.85 2.25 2.750(5) 117.7 yes
O6W H6B O8W . 0.85 1.91 2.749(5) 167.7 yes
O7W H7A O10W 1_565 0.85 2.10 2.813(5) 141.8 yes
O8W H8A O2 8_465 0.85 1.86 2.689(5) 163.1 yes
O8W H8B O1 5_666 0.85 2.02 2.771(4) 146.6 yes
O9W H9D O2 3_445 0.85 2.21 2.643(4) 111.2 yes
O9W H9E O4 5_666 0.85 2.11 2.812(5) 139.2 yes
O10W H10A O6W 5_666 0.85 2.00 2.803(5) 157.3 yes
O10W H10B O9W . 0.85 1.92 2.711(4) 155.2 yes
