#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001609.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_7001609
loop_
_publ_author_name
'Zhang, Mei-Li'
'Li, Dong-Sheng'
'Wang, Ji-Jiang'
'Fu, Feng'
'Du, Miao'
'Zou, Kun'
'Gao, Xiao-Ming'
_publ_section_title
;
 Structural diversity and properties of ZnII and CdII complexes with a
 flexible dicarboxylate building block 1,3-phenylenediacetate and
 various heterocyclic co-ligands
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              5355
_journal_page_last               5364
_journal_paper_doi               10.1039/b901418g
_journal_year                    2009
_chemical_formula_sum            'C20 H20 Cd N2 O6'
_chemical_formula_weight         496.78
_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                107.352(6)
_cell_angle_beta                 97.505(6)
_cell_angle_gamma                108.925(6)
_cell_formula_units_Z            2
_cell_length_a                   7.991(4)
_cell_length_b                   11.514(5)
_cell_length_c                   12.075(5)
_cell_measurement_reflns_used    5003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.54
_cell_volume                     970.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5150
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0311(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                3293
_reflns_number_total             3409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901418g.txt
_cod_data_source_block           123
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001609
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.064125(18) 0.180749(13) 0.754514(12) 0.02342(8) Uani 1 1 d . . .
O1 O 0.2963(2) 0.12355(16) 0.85076(14) 0.0384(4) Uani 1 1 d . . .
O2 O 0.2209(2) 0.04690(16) 0.65341(14) 0.0359(4) Uani 1 1 d . . .
O3 O -0.0410(2) -0.27845(17) 1.04856(14) 0.0377(4) Uani 1 1 d . . .
O4 O 0.1590(2) -0.27756(19) 1.19118(15) 0.0458(4) Uani 1 1 d . . .
O5 O -0.1211(2) 0.14170(17) 0.56708(14) 0.0363(4) Uani 1 1 d D . .
H21 H -0.145(3) 0.083(2) 0.4982(14) 0.054 Uiso 1 1 d D . .
H22 H -0.214(3) 0.159(3) 0.577(2) 0.054 Uiso 1 1 d D . .
O6 O 0.5797(3) 0.2218(3) 0.6107(2) 0.0685(6) Uani 1 1 d D . .
H23 H 0.644(4) 0.251(4) 0.6820(15) 0.103 Uiso 1 1 d D . .
H24 H 0.4689(19) 0.180(4) 0.608(3) 0.103 Uiso 1 1 d D . .
N1 N 0.2775(2) 0.36493(17) 0.74385(16) 0.0270(4) Uani 1 1 d . . .
N2 N 0.8675(2) 0.97680(17) 0.74761(16) 0.0286(4) Uani 1 1 d . . .
C1 C 0.2974(3) 0.0475(2) 0.7531(2) 0.0289(5) Uani 1 1 d . . .
C2 C 0.3879(3) -0.0505(2) 0.7515(2) 0.0395(6) Uani 1 1 d . . .
H2A H 0.4242 -0.0744 0.6770 0.047 Uiso 1 1 calc R . .
H2B H 0.4971 -0.0095 0.8171 0.047 Uiso 1 1 calc R . .
C3 C 0.2593(3) -0.1738(2) 0.7634(2) 0.0320(5) Uani 1 1 d . . .
C4 C 0.2867(3) -0.1986(2) 0.8687(2) 0.0309(5) Uani 1 1 d . . .
H4 H 0.3841 -0.1377 0.9331 0.037 Uiso 1 1 calc R . .
C5 C 0.1721(3) -0.3122(2) 0.88018(19) 0.0297(5) Uani 1 1 d . . .
C6 C 0.0255(3) -0.4017(2) 0.7846(2) 0.0363(5) Uani 1 1 d . . .
H6 H -0.0530 -0.4778 0.7911 0.044 Uiso 1 1 calc R . .
C7 C -0.0042(4) -0.3776(3) 0.6793(2) 0.0431(6) Uani 1 1 d . . .
H7 H -0.1030 -0.4376 0.6155 0.052 Uiso 1 1 calc R . .
C8 C 0.1124(4) -0.2649(3) 0.6688(2) 0.0425(6) Uani 1 1 d . . .
H8 H 0.0920 -0.2502 0.5975 0.051 Uiso 1 1 calc R . .
C9 C 0.2088(3) -0.3376(2) 0.9951(2) 0.0344(5) Uani 1 1 d . . .
H9A H 0.3381 -0.2915 1.0343 0.041 Uiso 1 1 calc R . .
H9B H 0.1803 -0.4311 0.9751 0.041 Uiso 1 1 calc R . .
C10 C 0.1012(3) -0.2952(2) 1.08313(19) 0.0278(4) Uani 1 1 d . . .
C11 C 0.2458(3) 0.4104(2) 0.6569(2) 0.0335(5) Uani 1 1 d . . .
H11 H 0.1388 0.3617 0.5960 0.040 Uiso 1 1 calc R . .
C12 C 0.3638(3) 0.5259(2) 0.6531(2) 0.0318(5) Uani 1 1 d . . .
H12 H 0.3365 0.5529 0.5900 0.038 Uiso 1 1 calc R . .
C13 C 0.5233(3) 0.6020(2) 0.74317(19) 0.0248(4) Uani 1 1 d . . .
C14 C 0.5586(3) 0.5538(2) 0.8329(2) 0.0328(5) Uani 1 1 d . . .
H14 H 0.6651 0.6002 0.8944 0.039 Uiso 1 1 calc R . .
C15 C 0.4339(3) 0.4368(2) 0.8295(2) 0.0337(5) Uani 1 1 d . . .
H15 H 0.4595 0.4059 0.8900 0.040 Uiso 1 1 calc R . .
C16 C 0.6461(3) 0.7305(2) 0.74496(19) 0.0254(4) Uani 1 1 d . . .
C17 C 0.6576(3) 0.7546(2) 0.63899(19) 0.0306(5) Uani 1 1 d . . .
H17 H 0.5902 0.6888 0.5653 0.037 Uiso 1 1 calc R . .
C18 C 0.7700(3) 0.8771(2) 0.6446(2) 0.0318(5) Uani 1 1 d . . .
H18 H 0.7783 0.8909 0.5731 0.038 Uiso 1 1 calc R . .
C19 C 0.8557(3) 0.9544(2) 0.8497(2) 0.0343(5) Uani 1 1 d . . .
H19 H 0.9223 1.0229 0.9221 0.041 Uiso 1 1 calc R . .
C20 C 0.7492(3) 0.8343(2) 0.8524(2) 0.0329(5) Uani 1 1 d . . .
H20 H 0.7462 0.8227 0.9253 0.039 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
_geom_angle_publ_flag
N1 Cd1 N2 171.71(6) . 1_445 ?
N1 Cd1 O5 90.28(6) . . ?
N2 Cd1 O5 88.58(6) 1_445 . ?
N1 Cd1 O3 97.64(7) . 2_557 ?
N2 Cd1 O3 89.35(7) 1_445 2_557 ?
O5 Cd1 O3 130.18(6) . 2_557 ?
N1 Cd1 O1 92.89(7) . . ?
N2 Cd1 O1 83.23(7) 1_445 . ?
O5 Cd1 O1 143.76(6) . . ?
O3 Cd1 O1 85.10(6) 2_557 . ?
N1 Cd1 O2 89.77(7) . . ?
N2 Cd1 O2 82.02(7) 1_445 . ?
O5 Cd1 O2 90.26(6) . . ?
O3 Cd1 O2 138.54(5) 2_557 . ?
O1 Cd1 O2 53.70(6) . . ?
N1 Cd1 O4 97.12(7) . 2_557 ?
N2 Cd1 O4 90.59(7) 1_445 2_557 ?
O5 Cd1 O4 76.35(6) . 2_557 ?
O3 Cd1 O4 53.91(5) 2_557 2_557 ?
O1 Cd1 O4 138.69(6) . 2_557 ?
O2 Cd1 O4 164.90(6) . 2_557 ?
N1 Cd1 C10 100.71(7) . 2_557 ?
N2 Cd1 C10 87.54(7) 1_445 2_557 ?
O5 Cd1 C10 103.23(7) . 2_557 ?
O3 Cd1 C10 26.96(6) 2_557 2_557 ?
O1 Cd1 C10 111.56(7) . 2_557 ?
O2 Cd1 C10 162.75(6) . 2_557 ?
O4 Cd1 C10 27.15(6) 2_557 2_557 ?
C1 O1 Cd1 92.01(13) . . ?
C1 O2 Cd1 90.81(13) . . ?
C10 O3 Cd1 94.00(13) . 2_557 ?
C10 O4 Cd1 90.00(13) . 2_557 ?
Cd1 O5 H21 131.4(18) . . ?
Cd1 O5 H22 110.0(18) . . ?
H21 O5 H22 110.0(16) . . ?
H23 O6 H24 109.7(17) . . ?
C11 N1 C15 116.91(19) . . ?
C11 N1 Cd1 121.62(14) . . ?
C15 N1 Cd1 121.31(14) . . ?
C18 N2 C19 117.45(18) . . ?
C18 N2 Cd1 122.64(14) . 1_665 ?
C19 N2 Cd1 119.84(14) . 1_665 ?
O1 C1 O2 121.9(2) . . ?
O1 C1 C2 119.5(2) . . ?
O2 C1 C2 118.5(2) . . ?
C3 C2 C1 111.24(19) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 118.4(2) . . ?
C8 C3 C2 120.6(2) . . ?
C4 C3 C2 121.0(2) . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C9 120.8(2) . . ?
C4 C5 C9 120.2(2) . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C5 C9 C10 114.68(18) . . ?
C5 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C5 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
O3 C10 O4 121.2(2) . . ?
O3 C10 C9 120.68(19) . . ?
O4 C10 C9 118.14(19) . . ?
O3 C10 Cd1 59.04(11) . 2_557 ?
O4 C10 Cd1 62.85(12) . 2_557 ?
C9 C10 Cd1 171.45(15) . 2_557 ?
N1 C11 C12 123.2(2) . . ?
N1 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 117.02(19) . . ?
C12 C13 C16 120.87(19) . . ?
C14 C13 C16 122.08(19) . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N1 C15 C14 123.6(2) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C20 C16 C17 117.26(19) . . ?
C20 C16 C13 121.54(19) . . ?
C17 C16 C13 121.15(19) . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N2 C18 C17 123.3(2) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N2 C19 C20 123.1(2) . . ?
N2 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C16 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C16 C20 H20 120.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.3014(19) . ?
Cd1 N2 2.3335(19) 1_445 ?
Cd1 O5 2.3669(17) . ?
Cd1 O3 2.3683(18) 2_557 ?
Cd1 O1 2.4316(18) . ?
Cd1 O2 2.4424(17) . ?
Cd1 O4 2.452(2) 2_557 ?
Cd1 C10 2.755(2) 2_557 ?
O1 C1 1.245(3) . ?
O2 C1 1.273(3) . ?
O3 C10 1.252(3) . ?
O3 Cd1 2.3683(18) 2_557 ?
O4 C10 1.257(3) . ?
O4 Cd1 2.4515(19) 2_557 ?
O5 H21 0.852(10) . ?
O5 H22 0.843(10) . ?
O6 H23 0.849(10) . ?
O6 H24 0.850(10) . ?
N1 C11 1.337(3) . ?
N1 C15 1.340(3) . ?
N2 C18 1.337(3) . ?
N2 C19 1.342(3) . ?
N2 Cd1 2.3335(19) 1_665 ?
C1 C2 1.522(3) . ?
C2 C3 1.519(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.385(4) . ?
C3 C4 1.390(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(3) . ?
C5 C9 1.513(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.519(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 Cd1 2.755(2) 2_557 ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(3) . ?
C13 C16 1.478(3) . ?
C14 C15 1.377(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.396(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
