#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210343.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_7210343
loop_
_publ_author_name
'Hu, Dong-Hua'
'Sun, Chun-Yi'
'Liu, Fu-Hong'
'Qin, Chao'
'Wang, Xin-Long'
'Su, Zhong-Min'
_publ_section_title
;
 A series of coordination complexes based on unsymmetrical
 multicarboxylate ligands: syntheses, structures and properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6769
_journal_paper_doi               10.1039/c3ce40782a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C30 H34 Cd3 N2 O16'
_chemical_formula_weight         1015.79
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 120.883(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   27.652(5)
_cell_length_b                   7.178(5)
_cell_length_c                   20.457(5)
_cell_measurement_reflns_used    8363
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      1.72
_cell_volume                     3485(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8363
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.6494
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0340
_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)+(0.0069P)²+25.1635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                2703
_reflns_number_total             3057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40782a.txt
_cod_data_source_block           www
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               7210343
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_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
C1 C 0.0824(2) -0.1605(7) 0.8597(3) 0.0284(11) Uani 1 1 d .
C2 C 0.1170(2) -0.3051(7) 0.8612(3) 0.0351(12) Uani 1 1 d .
H2A H 0.1198 -0.4147 0.8871 0.042 Uiso 1 1 calc R
C3 C 0.1466(2) -0.2862(7) 0.8246(3) 0.0351(12) Uani 1 1 d .
H3A H 0.1694 -0.3830 0.8258 0.042 Uiso 1 1 calc R
C4 C 0.14262(19) -0.1242(7) 0.7860(3) 0.0291(11) Uani 1 1 d .
C5 C 0.1078(2) 0.0191(7) 0.7822(3) 0.0371(12) Uani 1 1 d .
H5A H 0.1040 0.1272 0.7549 0.045 Uiso 1 1 calc R
C6 C 0.0785(2) -0.0027(7) 0.8203(3) 0.0364(12) Uani 1 1 d .
H6A H 0.0555 0.0938 0.8188 0.044 Uiso 1 1 calc R
C7 C 0.0529(2) -0.1814(7) 0.9037(3) 0.0324(12) Uani 1 1 d .
C8 C 0.17966(19) 0.0392(7) 0.7171(3) 0.0306(11) Uani 1 1 d .
H8A H 0.1871 0.1454 0.7511 0.037 Uiso 1 1 calc R
C9 C 0.2307(2) 0.0075(8) 0.7091(3) 0.0436(14) Uani 1 1 d .
H9A H 0.2630 -0.0184 0.7583 0.065 Uiso 1 1 calc R
H9B H 0.2376 0.1171 0.6883 0.065 Uiso 1 1 calc R
H9C H 0.2237 -0.0963 0.6758 0.065 Uiso 1 1 calc R
C10 C 0.1279(2) 0.0811(7) 0.6403(3) 0.0318(12) Uani 1 1 d .
C11 C 0.1923(2) 0.4906(8) 0.5590(4) 0.0511(16) Uani 1 1 d .
H11A H 0.1970 0.3769 0.5834 0.061 Uiso 1 1 calc R
C12 C 0.2338(2) 0.5494(8) 0.5443(4) 0.0518(17) Uani 1 1 d .
H12A H 0.2651 0.4745 0.5585 0.062 Uiso 1 1 calc R
C13 C 0.22878(19) 0.7170(7) 0.5092(3) 0.0313(12) Uani 1 1 d .
C14 C 0.1818(2) 0.8201(8) 0.4917(4) 0.0460(15) Uani 1 1 d .
H14A H 0.1767 0.9364 0.4690 0.055 Uiso 1 1 calc R
C15 C 0.1419(2) 0.7522(8) 0.5074(4) 0.0473(16) Uani 1 1 d .
H15A H 0.1105 0.8252 0.4946 0.057 Uiso 1 1 calc R
N1 N 0.14636(17) 0.5890(6) 0.5398(2) 0.0354(10) Uani 1 1 d .
O1 O 0.03618(16) -0.0384(5) 0.9208(2) 0.0414(9) Uani 1 1 d .
O2 O 0.04699(16) -0.3460(5) 0.9212(2) 0.0427(9) Uani 1 1 d .
O3 O 0.17483(14) -0.1251(5) 0.75245(19) 0.0336(8) Uani 1 1 d .
O4 O 0.08878(14) -0.0341(5) 0.61134(19) 0.0377(9) Uani 1 1 d .
O5 O 0.13028(16) 0.2315(6) 0.6119(3) 0.0655(14) Uani 1 1 d .
O6 O -0.00659(12) 0.3026(4) 0.52626(17) 0.0232(7) Uani 1 1 d .
H5 H 0.0028 0.2852 0.5724 0.028 Uiso 1 1 d R
O1W O 0.0841(2) 0.5976(6) 0.6484(2) 0.0712(15) Uani 1 1 d D
H1 H 0.0907 0.7138 0.6552 0.085 Uiso 1 1 d RD
H2 H 0.0483 0.5980 0.6255 0.085 Uiso 1 1 d RD
Cd1 Cd 0.0000 0.0000 0.5000 0.02384(14) Uani 1 2 d S
Cd2 Cd 0.068820(14) 0.45802(5) 0.53880(2) 0.02478(12) Uani 1 1 d .
O2W O -0.0129(2) -0.5972(8) 0.8096(3) 0.1005(19) Uani 1 1 d D
H3 H 0.0155 -0.5472 0.8476 0.121 Uiso 1 1 d RD
H4 H -0.0170 -0.5700 0.7667 0.121 Uiso 1 1 d RD
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
C6 C1 C2 118.3(4) . .
C6 C1 C7 122.4(5) . .
C2 C1 C7 119.2(4) . .
C3 C2 C1 120.5(5) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 120.1(5) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
O3 C4 C3 113.6(4) . .
O3 C4 C5 125.9(4) . .
C3 C4 C5 120.5(4) . .
C4 C5 C6 118.3(5) . .
C4 C5 H5A 120.9 . .
C6 C5 H5A 120.9 . .
C1 C6 C5 122.2(5) . .
C1 C6 H6A 118.9 . .
C5 C6 H6A 118.9 . .
O1 C7 O2 124.6(4) . .
O1 C7 C1 118.6(5) . .
O2 C7 C1 116.8(4) . .
O3 C8 C10 113.9(4) . .
O3 C8 C9 105.3(4) . .
C10 C8 C9 110.8(4) . .
O3 C8 H8A 108.9 . .
C10 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
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 . .
O4 C10 O5 126.6(5) . .
O4 C10 C8 119.3(4) . .
O5 C10 C8 114.0(5) . .
N1 C11 C12 123.0(5) . .
N1 C11 H11A 118.5 . .
C12 C11 H11A 118.5 . .
C13 C12 C11 120.5(5) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C12 C13 C14 115.9(5) . .
C12 C13 C13 122.3(6) . 7_566
C14 C13 C13 121.9(6) . 7_566
C13 C14 C15 120.6(5) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
N1 C15 C14 123.3(5) . .
N1 C15 H15A 118.4 . .
C14 C15 H15A 118.4 . .
C15 N1 C11 116.8(4) . .
C15 N1 Cd2 120.4(3) . .
C11 N1 Cd2 121.6(4) . .
C7 O1 Cd1 130.5(3) . 2_556
C7 O2 Cd2 128.1(3) . 6_556
C4 O3 C8 120.2(4) . .
C10 O4 Cd1 127.8(3) . .
C10 O5 Cd2 136.6(3) . .
Cd2 O6 Cd1 108.55(12) . .
Cd2 O6 Cd2 93.97(11) . 5_566
Cd1 O6 Cd2 134.67(14) . 5_566
Cd2 O6 H5 102.0 . .
Cd1 O6 H5 96.1 . .
Cd2 O6 H5 117.5 5_566 .
Cd2 O1W H1 120.3 . .
Cd2 O1W H2 83.3 . .
H1 O1W H2 100.3 . .
O6 Cd1 O6 180.00(17) 5_556 .
O6 Cd1 O1 80.34(12) 5_556 6
O6 Cd1 O1 99.66(12) . 6
O6 Cd1 O1 99.66(12) 5_556 2_556
O6 Cd1 O1 80.34(12) . 2_556
O1 Cd1 O1 180.00(13) 6 2_556
O6 Cd1 O4 87.65(12) 5_556 .
O6 Cd1 O4 92.35(12) . .
O1 Cd1 O4 94.53(13) 6 .
O1 Cd1 O4 85.47(13) 2_556 .
O6 Cd1 O4 92.35(12) 5_556 5_556
O6 Cd1 O4 87.65(12) . 5_556
O1 Cd1 O4 85.47(13) 6 5_556
O1 Cd1 O4 94.53(13) 2_556 5_556
O4 Cd1 O4 180.00(16) . 5_556
O6 Cd2 O5 93.24(12) . .
O6 Cd2 O1W 91.28(13) . .
O5 Cd2 O1W 88.24(19) . .
O6 Cd2 O2 88.69(12) . 6
O5 Cd2 O2 98.27(16) . 6
O1W Cd2 O2 173.48(16) . 6
O6 Cd2 O6 86.03(11) . 5_566
O5 Cd2 O6 175.13(15) . 5_566
O1W Cd2 O6 86.96(15) . 5_566
O2 Cd2 O6 86.53(12) 6 5_566
O6 Cd2 N1 172.12(14) . .
O5 Cd2 N1 84.76(14) . .
O1W Cd2 N1 96.27(16) . .
O2 Cd2 N1 84.06(14) 6 .
O6 Cd2 N1 96.59(13) 5_566 .
O6 Cd2 Cd2 43.59(8) . 5_566
O5 Cd2 Cd2 136.63(10) . 5_566
O1W Cd2 Cd2 88.77(13) . 5_566
O2 Cd2 Cd2 86.72(9) 6 5_566
O6 Cd2 Cd2 42.44(7) 5_566 5_566
N1 Cd2 Cd2 138.54(11) . 5_566
H3 O2W H4 114.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.363(7) .
C1 C2 1.400(7) .
C1 C7 1.502(6) .
C2 C3 1.370(7) .
C2 H2A 0.9300 .
C3 C4 1.378(7) .
C3 H3A 0.9300 .
C4 O3 1.375(5) .
C4 C5 1.384(7) .
C5 C6 1.389(7) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O1 1.247(6) .
C7 O2 1.269(6) .
C8 O3 1.425(5) .
C8 C10 1.516(7) .
C8 C9 1.518(7) .
C8 H8A 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 O4 1.243(6) .
C10 O5 1.245(6) .
C11 N1 1.324(7) .
C11 C12 1.392(7) .
C11 H11A 0.9300 .
C12 C13 1.372(7) .
C12 H12A 0.9300 .
C13 C14 1.373(7) .
C13 C13 1.481(9) 7_566
C14 C15 1.386(7) .
C14 H14A 0.9300 .
C15 N1 1.320(7) .
C15 H15A 0.9300 .
N1 Cd2 2.332(4) .
O1 Cd1 2.317(3) 2_556
O2 Cd2 2.303(4) 6_556
O4 Cd1 2.352(3) .
O5 Cd2 2.271(4) .
O6 Cd2 2.261(3) .
O6 Cd1 2.267(3) .
O6 Cd2 2.310(3) 5_566
O6 H5 0.8500 .
O1W Cd2 2.290(4) .
O1W H1 0.8500 .
O1W H2 0.8500 .
Cd1 O6 2.267(3) 5_556
Cd1 O1 2.317(3) 6
Cd1 O1 2.317(3) 2_556
Cd1 O4 2.352(3) 5_556
Cd2 O2 2.303(4) 6
Cd2 O6 2.310(3) 5_566
Cd2 Cd2 3.3416(9) 5_566
O2W H3 0.8499 .
O2W H4 0.8500 .
