#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207861.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_7207861
loop_
_publ_author_name
'Kuai, Hai-Wei'
'Fan, Jian'
'Liu, Qing'
'Sun, Wei-Yin'
_publ_section_title
;
 Structural diversity in imidazole and carboxylate-containing metal
 complexes dependent on the alkaline reagents
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3708
_journal_paper_doi               10.1039/c2ce25062d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C15 H17 Cd N3 O6, H2 O'
_chemical_formula_sum            'C15 H19 Cd N3 O7'
_chemical_formula_weight         465.73
_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                114.9560(10)
_cell_angle_beta                 90.045(2)
_cell_angle_gamma                118.9180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1534(13)
_cell_length_b                   10.1725(13)
_cell_length_c                   11.3570(14)
_cell_measurement_reflns_used    3533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.42
_cell_volume                     899.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4940
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.7872
_exptl_absorpt_correction_T_min  0.7872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0324
_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/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                3187
_reflns_number_total             3462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25062d.txt
_cod_data_source_block           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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207861
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
Cd1 Cd 0.56147(2) 0.45916(3) 0.727211(19) 0.02909(10) Uani 1 1 d .
N11 N 0.9566(3) 1.3522(3) 1.3083(2) 0.0329(6) Uani 1 1 d .
N12 N 1.2030(3) 1.4360(4) 1.3240(3) 0.0385(6) Uani 1 1 d .
N61 N 0.1027(3) 0.1838(4) 0.8023(3) 0.0482(8) Uani 1 1 d .
O1 O 0.6238(3) 0.7195(3) 0.9028(2) 0.0427(6) Uani 1 1 d .
O2 O 0.5415(3) 0.6904(3) 0.7098(2) 0.0412(6) Uani 1 1 d .
O3 O 0.5636(4) 1.1985(3) 0.7104(2) 0.0511(7) Uani 1 1 d .
O4 O 0.6631(3) 1.4381(3) 0.8996(2) 0.0499(7) Uani 1 1 d .
O5 O 0.4316(4) 0.2662(4) 0.5051(2) 0.0674(9) Uani 1 1 d .
H17 H 0.3706 0.1581 0.4868 0.081 Uiso 1 1 d R
H16 H 0.4377 0.2847 0.4351 0.081 Uiso 1 1 d R
O6 O 0.3081(3) 0.3265(4) 0.7365(3) 0.0528(7) Uani 1 1 d .
O7 O 0.3002(4) 0.9325(4) 0.4975(3) 0.0758(9) Uani 1 1 d D
H18 H 0.3747 1.0065 0.5748 0.091 Uiso 1 1 d R
H19 H 0.3202 0.8578 0.4587 0.091 Uiso 1 1 d RD
C1 C 0.7421(3) 1.2267(4) 1.1162(3) 0.0286(6) Uani 1 1 d .
C2 C 0.7029(3) 1.0565(4) 1.0451(3) 0.0279(6) Uani 1 1 d .
H1 H 0.7185 1.0064 1.0913 0.033 Uiso 1 1 calc R
C3 C 0.6412(3) 0.9619(4) 0.9075(3) 0.0261(6) Uani 1 1 d .
C4 C 0.6181(3) 1.0375(4) 0.8386(3) 0.0272(6) Uani 1 1 d .
H2 H 0.5767 0.9745 0.7459 0.033 Uiso 1 1 calc R
C5 C 0.6567(3) 1.2062(4) 0.9074(3) 0.0278(6) Uani 1 1 d .
C6 C 0.7189(3) 1.3009(4) 1.0467(3) 0.0292(6) Uani 1 1 d .
H3 H 0.7448 1.4139 1.0929 0.035 Uiso 1 1 calc R
C11 C 0.8045(4) 1.3246(4) 1.2668(3) 0.0369(7) Uani 1 1 d .
H5 H 0.8144 1.4348 1.3010 0.044 Uiso 1 1 calc R
H4 H 0.7311 1.2618 1.3059 0.044 Uiso 1 1 calc R
C12 C 1.0847(4) 1.4313(5) 1.2713(3) 0.0400(8) Uani 1 1 d .
H6 H 1.0894 1.4774 1.2149 0.048 Uiso 1 1 calc R
C13 C 1.1468(4) 1.3567(5) 1.4002(3) 0.0426(8) Uani 1 1 d .
H7 H 1.2048 1.3417 1.4510 0.051 Uiso 1 1 calc R
C14 C 0.9958(4) 1.3037(5) 1.3911(4) 0.0433(8) Uani 1 1 d .
H8 H 0.9311 1.2457 1.4328 0.052 Uiso 1 1 calc R
C31 C 0.5992(4) 0.7792(4) 0.8351(3) 0.0290(6) Uani 1 1 d .
C51 C 0.6254(4) 1.2866(4) 0.8348(3) 0.0325(7) Uani 1 1 d .
C61 C 0.2523(4) 0.2709(4) 0.8139(3) 0.0384(7) Uani 1 1 d .
H9 H 0.3201 0.2920 0.8839 0.046 Uiso 1 1 calc R
C62 C 0.0413(5) 0.1299(6) 0.9007(4) 0.0678(12) Uani 1 1 d .
H10 H 0.1255 0.1601 0.9656 0.102 Uiso 1 1 calc R
H12 H -0.0307 0.0080 0.8559 0.102 Uiso 1 1 calc R
H11 H -0.0113 0.1862 0.9455 0.102 Uiso 1 1 calc R
C63 C -0.0104(5) 0.1479(8) 0.6960(5) 0.0881(17) Uani 1 1 d .
H15 H 0.0429 0.1917 0.6390 0.132 Uiso 1 1 calc R
H13 H -0.0663 0.2021 0.7354 0.132 Uiso 1 1 calc R
H14 H -0.0822 0.0263 0.6438 0.132 Uiso 1 1 calc R
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Cd1 N12 169.48(9) . 2_777
O6 Cd1 O5 77.67(11) . .
N12 Cd1 O5 91.88(11) 2_777 .
O6 Cd1 O1 92.84(10) . .
N12 Cd1 O1 95.01(10) 2_777 .
O5 Cd1 O1 144.37(10) . .
O6 Cd1 O4 96.69(10) . 1_545
N12 Cd1 O4 91.29(10) 2_777 1_545
O5 Cd1 O4 132.48(10) . 1_545
O1 Cd1 O4 82.33(8) . 1_545
O6 Cd1 O2 90.96(10) . .
N12 Cd1 O2 88.12(9) 2_777 .
O5 Cd1 O2 92.01(9) . .
O1 Cd1 O2 53.45(7) . .
O4 Cd1 O2 135.48(8) 1_545 .
O6 Cd1 O3 87.80(10) . 1_545
N12 Cd1 O3 91.71(10) 2_777 1_545
O5 Cd1 O3 80.23(9) . 1_545
O1 Cd1 O3 134.26(8) . 1_545
O4 Cd1 O3 52.29(8) 1_545 1_545
O2 Cd1 O3 172.23(7) . 1_545
C12 N11 C14 106.7(3) . .
C12 N11 C11 125.9(3) . .
C14 N11 C11 127.5(3) . .
C12 N12 C13 104.9(3) . .
C12 N12 Cd1 123.1(2) . 2_777
C13 N12 Cd1 131.9(2) . 2_777
C61 N61 C62 121.8(3) . .
C61 N61 C63 121.4(3) . .
C62 N61 C63 116.7(3) . .
C31 O1 Cd1 97.98(19) . .
C31 O2 Cd1 86.65(18) . .
C51 O3 Cd1 86.76(19) . 1_565
C51 O4 Cd1 98.5(2) . 1_565
Cd1 O5 H17 115.2 . .
Cd1 O5 H16 128.7 . .
H17 O5 H16 116.0 . .
C61 O6 Cd1 128.9(3) . .
H18 O7 H19 104.1 . .
C6 C1 C2 119.2(3) . .
C6 C1 C11 121.0(3) . .
C2 C1 C11 119.8(3) . .
C3 C2 C1 121.1(3) . .
C3 C2 H1 119.5 . .
C1 C2 H1 119.5 . .
C2 C3 C4 119.3(3) . .
C2 C3 C31 119.5(3) . .
C4 C3 C31 121.2(3) . .
C5 C4 C3 120.4(3) . .
C5 C4 H2 119.8 . .
C3 C4 H2 119.8 . .
C4 C5 C6 119.8(3) . .
C4 C5 C51 120.8(3) . .
C6 C5 C51 119.3(3) . .
C1 C6 C5 120.2(3) . .
C1 C6 H3 119.9 . .
C5 C6 H3 119.9 . .
N11 C11 C1 112.1(2) . .
N11 C11 H5 109.2 . .
C1 C11 H5 109.2 . .
N11 C11 H4 109.2 . .
C1 C11 H4 109.2 . .
H5 C11 H4 107.9 . .
N12 C12 N11 112.0(3) . .
N12 C12 H6 124.0 . .
N11 C12 H6 124.0 . .
C14 C13 N12 110.4(3) . .
C14 C13 H7 124.8 . .
N12 C13 H7 124.8 . .
C13 C14 N11 106.1(3) . .
C13 C14 H8 127.0 . .
N11 C14 H8 127.0 . .
O1 C31 O2 121.6(3) . .
O1 C31 C3 118.0(3) . .
O2 C31 C3 120.4(3) . .
O4 C51 O3 122.2(3) . .
O4 C51 C5 118.8(3) . .
O3 C51 C5 119.0(3) . .
O6 C61 N61 123.3(3) . .
O6 C61 H9 118.3 . .
N61 C61 H9 118.3 . .
N61 C62 H10 109.5 . .
N61 C62 H12 109.5 . .
H10 C62 H12 109.5 . .
N61 C62 H11 109.5 . .
H10 C62 H11 109.5 . .
H12 C62 H11 109.5 . .
N61 C63 H15 109.5 . .
N61 C63 H13 109.5 . .
H15 C63 H13 109.5 . .
N61 C63 H14 109.5 . .
H15 C63 H14 109.5 . .
H13 C63 H14 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.283(3) .
Cd1 N12 2.292(3) 2_777
Cd1 O5 2.295(3) .
Cd1 O1 2.305(2) .
Cd1 O4 2.347(2) 1_545
Cd1 O2 2.542(2) .
Cd1 O3 2.588(3) 1_545
N11 C12 1.338(4) .
N11 C14 1.368(4) .
N11 C11 1.467(4) .
N12 C12 1.313(4) .
N12 C13 1.367(4) .
N12 Cd1 2.292(3) 2_777
N61 C61 1.307(4) .
N61 C62 1.458(5) .
N61 C63 1.459(5) .
O1 C31 1.250(4) .
O2 C31 1.259(4) .
O3 C51 1.257(4) .
O3 Cd1 2.588(3) 1_565
O4 C51 1.239(4) .
O4 Cd1 2.347(2) 1_565
O5 H17 0.8853 .
O5 H16 0.8867 .
O6 C61 1.234(4) .
O7 H18 0.8946 .
O7 H19 0.8250 .
C1 C6 1.387(4) .
C1 C2 1.400(4) .
C1 C11 1.506(4) .
C2 C3 1.381(4) .
C2 H1 0.9300 .
C3 C4 1.392(4) .
C3 C31 1.502(4) .
C4 C5 1.389(4) .
C4 H2 0.9300 .
C5 C6 1.398(4) .
C5 C51 1.506(4) .
C6 H3 0.9300 .
C11 H5 0.9700 .
C11 H4 0.9700 .
C12 H6 0.9300 .
C13 C14 1.343(5) .
C13 H7 0.9300 .
C14 H8 0.9300 .
C61 H9 0.9300 .
C62 H10 0.9600 .
C62 H12 0.9600 .
C62 H11 0.9600 .
C63 H15 0.9600 .
C63 H13 0.9600 .
C63 H14 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O6 Cd1 O1 C31 -92.3(2) .
N12 Cd1 O1 C31 80.7(2) 2_777
O5 Cd1 O1 C31 -19.6(3) .
O4 Cd1 O1 C31 171.3(2) 1_545
O2 Cd1 O1 C31 -3.21(18) .
O3 Cd1 O1 C31 178.01(18) 1_545
O6 Cd1 O2 C31 95.99(19) .
N12 Cd1 O2 C31 -94.5(2) 2_777
O5 Cd1 O2 C31 173.7(2) .
O1 Cd1 O2 C31 3.16(18) .
O4 Cd1 O2 C31 -4.6(2) 1_545
O3 Cd1 O2 C31 176.7(5) 1_545
N12 Cd1 O6 C61 141.5(5) 2_777
O5 Cd1 O6 C61 134.5(3) .
O1 Cd1 O6 C61 -80.2(3) .
O4 Cd1 O6 C61 2.4(3) 1_545
O2 Cd1 O6 C61 -133.6(3) .
O3 Cd1 O6 C61 54.0(3) 1_545
C6 C1 C2 C3 -0.2(4) .
C11 C1 C2 C3 178.1(3) .
C1 C2 C3 C4 0.1(4) .
C1 C2 C3 C31 -179.4(3) .
C2 C3 C4 C5 0.0(4) .
C31 C3 C4 C5 179.6(3) .
C3 C4 C5 C6 0.0(4) .
C3 C4 C5 C51 -177.2(3) .
C2 C1 C6 C5 0.2(4) .
C11 C1 C6 C5 -178.1(3) .
C4 C5 C6 C1 0.0(4) .
C51 C5 C6 C1 177.2(3) .
C12 N11 C11 C1 57.5(4) .
C14 N11 C11 C1 -122.7(3) .
C6 C1 C11 N11 -116.3(3) .
C2 C1 C11 N11 65.4(4) .
C13 N12 C12 N11 -0.7(4) .
Cd1 N12 C12 N11 175.0(2) 2_777
C14 N11 C12 N12 0.4(4) .
C11 N11 C12 N12 -179.7(3) .
C12 N12 C13 C14 0.8(4) .
Cd1 N12 C13 C14 -174.4(2) 2_777
N12 C13 C14 N11 -0.6(4) .
C12 N11 C14 C13 0.1(4) .
C11 N11 C14 C13 -179.7(3) .
Cd1 O1 C31 O2 6.1(3) .
Cd1 O1 C31 C3 -173.7(2) .
Cd1 O2 C31 O1 -5.5(3) .
Cd1 O2 C31 C3 174.3(3) .
C2 C3 C31 O1 -0.9(4) .
C4 C3 C31 O1 179.6(3) .
C2 C3 C31 O2 179.4(3) .
C4 C3 C31 O2 -0.2(4) .
Cd1 O4 C51 O3 5.2(4) 1_565
Cd1 O4 C51 C5 -175.6(2) 1_565
Cd1 O3 C51 O4 -4.7(3) 1_565
Cd1 O3 C51 C5 176.1(3) 1_565
C4 C5 C51 O4 -179.2(3) .
C6 C5 C51 O4 3.6(4) .
C4 C5 C51 O3 0.1(5) .
C6 C5 C51 O3 -177.1(3) .
Cd1 O6 C61 N61 -173.9(3) .
C62 N61 C61 O6 -175.8(4) .
C63 N61 C61 O6 -0.9(6) .
