#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:24:35 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7210269
loop_
_publ_author_name
'Zhang, Jinhong'
'Cheng, Shaomin'
'Wang, Xiangfei'
'Yuan, Limin'
'Xue, Mingqiang'
'Wang, Yang'
'Liu, Wenlong'
_publ_section_title
;
 Heterometallic coordination polymers based on dipeptide schiff base
 Cu(ii) metalloligand: synthesis, structures, and magnetic properties
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6074
_journal_paper_doi               10.1039/c3ce40596f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C11 H18 Ca Cu N2 O12 S, H O0.50, H O0.50'
_chemical_formula_sum            'C11 H20 Ca Cu N2 O13 S'
_chemical_formula_weight         523.97
_chemical_name_systematic
; 
 ? 
;
_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                94.158(4)
_cell_angle_beta                 96.911(4)
_cell_angle_gamma                104.064(5)
_cell_formula_units_Z            2
_cell_length_a                   8.927(2)
_cell_length_b                   9.233(2)
_cell_length_c                   12.683(3)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.846
_cell_measurement_theta_min      2.849
_cell_volume                     1001.0(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4994
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.6586
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0473
_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)+(0.0568P)²+1.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                2946
_reflns_number_total             3472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40596f.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1001.1(4)
_cod_database_code               7210269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.64027(6) 1.09382(6) 0.64289(4) 0.03032(18) Uani 1 1 d .
C1 C 0.7683(5) 0.9029(5) 0.5127(3) 0.0293(9) Uani 1 1 d .
C2 C 0.8111(6) 0.7683(5) 0.4946(3) 0.0365(10) Uani 1 1 d .
H2 H 0.7985 0.6998 0.5452 0.044 Uiso 1 1 calc R
C3 C 0.8713(5) 0.7347(5) 0.4038(3) 0.0360(10) Uani 1 1 d .
H3 H 0.8988 0.6443 0.3937 0.043 Uiso 1 1 calc R
C4 C 0.8912(5) 0.8346(5) 0.3278(3) 0.0293(9) Uani 1 1 d .
C5 C 0.8515(5) 0.9678(5) 0.3433(3) 0.0311(9) Uani 1 1 d .
H5 H 0.8668 1.0354 0.2923 0.037 Uiso 1 1 calc R
C6 C 0.7884(5) 1.0044(5) 0.4344(3) 0.0286(9) Uani 1 1 d .
C7 C 0.7493(5) 1.1476(5) 0.4422(3) 0.0325(10) Uani 1 1 d .
H7 H 0.7710 1.2087 0.3879 0.039 Uiso 1 1 calc R
C8 C 0.6512(6) 1.3417(5) 0.5224(4) 0.0405(11) Uani 1 1 d .
H8A H 0.5741 1.3430 0.4619 0.049 Uiso 1 1 calc R
H8B H 0.7447 1.4194 0.5180 0.049 Uiso 1 1 calc R
C9 C 0.5882(5) 1.3732(5) 0.6264(3) 0.0292(9) Uani 1 1 d .
C10 C 0.5164(5) 1.2675(5) 0.7866(3) 0.0333(10) Uani 1 1 d .
H10A H 0.4130 1.2849 0.7807 0.040 Uiso 1 1 calc R
H10B H 0.5875 1.3488 0.8341 0.040 Uiso 1 1 calc R
C11 C 0.5143(5) 1.1197(5) 0.8300(3) 0.0310(9) Uani 1 1 d .
N1 N 0.6871(4) 1.1962(4) 0.5184(3) 0.0333(8) Uani 1 1 d .
N2 N 0.5668(4) 1.2612(4) 0.6825(3) 0.0299(8) Uani 1 1 d .
S1 S 0.95721(12) 0.78295(13) 0.20841(8) 0.0324(3) Uani 1 1 d .
O5 O 0.8397(4) 0.6511(4) 0.1575(3) 0.0466(8) Uani 1 1 d .
O6 O 1.1054(4) 0.7506(5) 0.2362(3) 0.0547(10) Uani 1 1 d .
O7 O 0.9682(4) 0.9094(4) 0.1459(3) 0.0495(9) Uani 1 1 d .
O1 O 0.7084(4) 0.9246(3) 0.6006(2) 0.0371(7) Uani 1 1 d .
O2 O 0.5616(4) 1.4992(3) 0.6463(3) 0.0428(8) Uani 1 1 d .
O3 O 0.5543(4) 1.0181(3) 0.7732(2) 0.0351(7) Uani 1 1 d .
O4 O 0.4764(4) 1.0965(4) 0.9192(2) 0.0434(8) Uani 1 1 d .
Ca1 Ca 0.53388(10) 0.81969(9) 0.89520(6) 0.0274(2) Uani 1 1 d .
O8 O 0.7100(4) 0.7586(4) 0.7703(3) 0.0429(8) Uani 1 1 d .
H8D H 0.6654 0.6668 0.7510 0.064 Uiso 1 1 d R
H8C H 0.6993 0.8097 0.7178 0.064 Uiso 1 1 d R
O9 O 0.7900(3) 0.9758(3) 0.9685(2) 0.0377(7) Uani 1 1 d .
H9A H 0.8512 1.0223 0.9294 0.057 Uiso 1 1 d R
H9B H 0.8410 0.9525 1.0228 0.057 Uiso 1 1 d R
O10 O 0.3784(4) 0.6054(4) 0.7721(3) 0.0499(9) Uani 1 1 d .
H10C H 0.4303 0.5618 0.7343 0.075 Uiso 1 1 d R
H10D H 0.3070 0.5401 0.7933 0.075 Uiso 1 1 d R
O11 O 0.2643(5) 0.7833(5) 0.9108(4) 0.0899(18) Uani 1 1 d .
H11B H 0.2526 0.8503 0.9564 0.135 Uiso 1 1 d R
H11A H 0.2152 0.7898 0.8503 0.135 Uiso 1 1 d R
O12 O 0.6220(4) 0.6224(4) 0.9777(3) 0.0466(8) Uani 1 1 d .
H12A H 0.6714 0.6575 1.0432 0.070 Uiso 1 1 d R
H12B H 0.6872 0.5913 0.9389 0.070 Uiso 1 1 d R
O1W O 0.1389(11) 0.5302(13) 0.0813(10) 0.113(4) Uani 0.50 1 d P
H1W1 H 0.0487 0.4603 0.0676 0.169 Uiso 0.50 1 d PR
H1W2 H 0.1238 0.6182 0.0649 0.169 Uiso 0.50 1 d PR
O2W O 0.0016(8) 0.3554(12) 0.2362(8) 0.083(3) Uani 0.50 1 d P
H2W1 H 0.0104 0.3684 0.1682 0.124 Uiso 0.50 1 d PR
H2W2 H 0.0243 0.2698 0.2510 0.124 Uiso 0.50 1 d PR
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 N2 178.39(15) . .
O1 Cu1 O3 97.01(12) . .
N2 Cu1 O3 83.19(13) . .
O1 C1 C2 117.6(4) . .
O1 C1 C6 124.5(4) . .
C2 C1 C6 117.9(4) . .
C3 C2 C1 121.6(4) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 120.2(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.8(4) . .
C5 C4 S1 121.1(3) . .
C3 C4 S1 119.1(3) . .
C4 C5 C6 121.3(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 119.2(4) . .
C5 C6 C7 116.7(4) . .
C1 C6 C7 124.0(4) . .
N1 C7 C6 124.7(4) . .
N1 C7 H7 117.7 . .
C6 C7 H7 117.7 . .
N1 C8 C9 110.2(3) . .
N1 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
N1 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
O2 C9 N2 128.1(4) . .
O2 C9 C8 118.5(4) . .
N2 C9 C8 113.3(4) . .
N2 C10 C11 107.9(3) . .
N2 C10 H10A 110.1 . .
C11 C10 H10A 110.1 . .
N2 C10 H10B 110.1 . .
C11 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
O4 C11 O3 120.4(4) . .
O4 C11 C10 120.8(4) . .
O3 C11 C10 118.8(3) . .
O4 C11 Ca1 66.1(2) . .
O3 C11 Ca1 54.4(2) . .
C10 C11 Ca1 172.9(3) . .
C7 N1 C8 122.2(4) . .
C9 N2 C10 123.3(4) . .
C9 N2 Cu1 119.3(3) . .
C10 N2 Cu1 116.4(3) . .
O6 S1 O7 112.4(2) . .
O6 S1 O5 111.8(2) . .
O7 S1 O5 112.2(2) . .
O6 S1 C4 107.9(2) . .
O7 S1 C4 106.4(2) . .
O5 S1 C4 105.68(19) . .
C1 O1 Cu1 126.0(3) . .
C11 O3 Cu1 112.5(3) . .
C11 O3 Ca1 100.5(2) . .
Cu1 O3 Ca1 145.54(15) . .
C11 O4 Ca1 151.9(3) . 2_677
C11 O4 Ca1 89.5(3) . .
Ca1 O4 Ca1 112.84(12) 2_677 .
O11 Ca1 O12 107.64(17) . .
O11 Ca1 O9 142.21(12) . .
O12 Ca1 O9 84.88(12) . .
O11 Ca1 O4 74.05(15) . 2_677
O12 Ca1 O4 81.85(11) . 2_677
O9 Ca1 O4 72.69(11) . 2_677
O11 Ca1 O10 69.93(13) . .
O12 Ca1 O10 81.12(13) . .
O9 Ca1 O10 147.83(11) . .
O4 Ca1 O10 132.83(12) 2_677 .
O11 Ca1 O3 97.73(17) . .
O12 Ca1 O3 152.97(12) . .
O9 Ca1 O3 80.55(11) . .
O4 Ca1 O3 114.79(11) 2_677 .
O10 Ca1 O3 99.50(12) . .
O11 Ca1 O8 141.39(14) . .
O12 Ca1 O8 78.49(12) . .
O9 Ca1 O8 75.24(11) . .
O4 Ca1 O8 143.56(12) 2_677 .
O10 Ca1 O8 73.66(11) . .
O3 Ca1 O8 75.84(10) . .
O11 Ca1 O4 72.46(14) . .
O12 Ca1 O4 147.94(11) . .
O9 Ca1 O4 78.46(11) . .
O4 Ca1 O4 67.16(12) 2_677 .
O10 Ca1 O4 125.96(12) . .
O3 Ca1 O4 49.52(9) . .
O8 Ca1 O4 122.26(10) . .
O11 Ca1 C11 84.87(16) . .
O12 Ca1 C11 162.77(12) . .
O9 Ca1 C11 78.07(12) . .
O4 Ca1 C11 90.61(11) 2_677 .
O10 Ca1 C11 114.92(13) . .
O3 Ca1 C11 25.05(10) . .
O8 Ca1 C11 99.31(11) . .
O4 Ca1 C11 24.48(10) . .
O11 Ca1 Ca1 69.73(10) . 2_677
O12 Ca1 Ca1 117.13(9) . 2_677
O9 Ca1 Ca1 72.83(8) . 2_677
O4 Ca1 Ca1 35.68(8) 2_677 2_677
O10 Ca1 Ca1 139.19(9) . 2_677
O3 Ca1 Ca1 80.02(7) . 2_677
O8 Ca1 Ca1 142.52(8) . 2_677
O4 Ca1 Ca1 31.48(6) . 2_677
C11 Ca1 Ca1 55.25(8) . 2_677
O11 Ca1 H8D 127.6 . .
O12 Ca1 H8D 70.2 . .
O9 Ca1 H8D 90.2 . .
O4 Ca1 H8D 148.5 2_677 .
O10 Ca1 H8D 57.9 . .
O3 Ca1 H8D 87.1 . .
O8 Ca1 H8D 17.5 . .
O4 Ca1 H8D 136.2 . .
C11 Ca1 H8D 112.0 . .
Ca1 Ca1 H8D 160.1 2_677 .
O11 Ca1 H11B 16.7 . .
O12 Ca1 H11B 112.0 . .
O9 Ca1 H11B 125.5 . .
O4 Ca1 H11B 60.2 2_677 .
O10 Ca1 H11B 86.6 . .
O3 Ca1 H11B 94.9 . .
O8 Ca1 H11B 156.2 . .
O4 Ca1 H11B 59.8 . .
C11 Ca1 H11B 76.7 . .
Ca1 Ca1 H11B 53.1 2_677 .
H8D Ca1 H11B 144.1 . .
O11 Ca1 H11A 16.9 . .
O12 Ca1 H11A 118.4 . .
O9 Ca1 H11A 148.5 . .
O4 Ca1 H11A 89.0 2_677 .
O10 Ca1 H11A 62.0 . .
O3 Ca1 H11A 84.5 . .
O8 Ca1 H11A 127.3 . .
O4 Ca1 H11A 70.8 . .
C11 Ca1 H11A 76.7 . .
Ca1 Ca1 H11A 77.4 2_677 .
H8D Ca1 H11A 116.7 . .
H11B Ca1 H11A 28.9 . .
Ca1 O8 H8D 100.1 . .
Ca1 O8 H8C 105.8 . .
H8D O8 H8C 109.4 . .
Ca1 O9 H9A 121.8 . .
Ca1 O9 H9B 120.1 . .
H9A O9 H9B 110.5 . .
Ca1 O10 H10C 115.1 . .
Ca1 O10 H10D 120.2 . .
H10C O10 H10D 109.6 . .
Ca1 O11 H11B 109.8 . .
Ca1 O11 H11A 108.8 . .
H11B O11 H11A 109.5 . .
Ca1 O12 H12A 109.3 . .
Ca1 O12 H12B 109.2 . .
H12A O12 H12B 109.5 . .
H1W1 O1W H1W2 109.5 . .
H2W1 O2W H2W2 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.876(3) .
Cu1 N2 1.879(3) .
Cu1 O3 2.005(3) .
C1 O1 1.315(5) .
C1 C2 1.399(6) .
C1 C6 1.412(6) .
C2 C3 1.374(6) .
C2 H2 0.9300 .
C3 C4 1.379(6) .
C3 H3 0.9300 .
C4 C5 1.368(6) .
C4 S1 1.765(4) .
C5 C6 1.400(6) .
C5 H5 0.9300 .
C6 C7 1.447(6) .
C7 N1 1.277(5) .
C7 H7 0.9300 .
C8 N1 1.453(6) .
C8 C9 1.530(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O2 1.256(5) .
C9 N2 1.287(5) .
C10 N2 1.447(5) .
C10 C11 1.505(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O4 1.237(5) .
C11 O3 1.286(5) .
C11 Ca1 2.986(4) .
S1 O6 1.435(4) .
S1 O7 1.449(4) .
S1 O5 1.450(3) .
O3 Ca1 2.470(3) .
O4 Ca1 2.444(3) 2_677
O4 Ca1 2.730(4) .
Ca1 O11 2.382(4) .
Ca1 O12 2.410(3) .
Ca1 O9 2.421(3) .
Ca1 O4 2.444(3) 2_677
Ca1 O10 2.444(3) .
Ca1 O8 2.490(3) .
Ca1 H8D 2.7680 .
Ca1 H11B 2.7870 .
Ca1 H11A 2.7752 .
O8 H8D 0.8476 .
O8 H8C 0.8533 .
O9 H9A 0.8421 .
O9 H9B 0.8496 .
O10 H10C 0.8499 .
O10 H10D 0.8483 .
O11 H11B 0.8500 .
O11 H11A 0.8500 .
O12 H12A 0.8900 .
O12 H12B 0.8899 .
O1W H1W1 0.8901 .
O1W H1W2 0.8900 .
O2W H2W1 0.8901 .
O2W H2W2 0.8900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2W2 O8 0.89 2.49 3.016(9) 118 2_666
O2W H2W1 O1W 0.89 2.12 2.837(18) 138 .
O1W H1W2 O6 0.89 2.46 2.820(9) 105 1_455
O1W H1W1 O1W 0.89 2.39 2.94(2) 120 2_565
O12 H12B O1W 0.89 2.15 2.965(9) 151 2_666
O12 H12A O5 0.89 1.97 2.764(5) 147 1_556
O11 H11B O9 0.85 1.95 2.782(5) 167 2_677
O10 H10D O5 0.85 2.11 2.946(5) 168 2_666
O10 H10C O2 0.85 1.87 2.714(4) 170 1_545
O9 H9B O7 0.85 1.94 2.790(5) 177 1_556
O9 H9A O7 0.84 1.97 2.784(4) 163 2_776
O8 H8D O2 0.85 1.93 2.716(5) 154 1_545
O8 H8C O1 0.85 1.89 2.732(4) 171 .
O8 H8D O10 0.85 2.54 2.958(5) 112 .
