#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205197.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_7205197
loop_
_publ_author_name
'Hao, Yongjing'
'Wu, Biao'
'Li, Shaoguang'
'Jia, Chuandong'
'Huang, Xiaojuan'
'Yang, Xiao-Juan'
_publ_section_title
;
 Coordination polymers derived from a flexible bis(pyridylurea) ligand:
 conformational change of the ligand and structural diversity of the
 complexes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              215
_journal_paper_doi               10.1039/c0ce00200c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C34 H46 Cd Cl2 N14 O6'
_chemical_formula_weight         930.15
_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                90.00
_cell_angle_beta                 122.100(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.510(7)
_cell_length_b                   8.534(2)
_cell_length_c                   18.891(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4303.3(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17308
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_correction_T_min  0.7698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0269
_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)+(0.0360P)²+3.5521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                4634
_reflns_number_total             5184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00200C.TXT
_cod_data_source_block           CdCl2L
_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 2.4.1 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4303.4(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205197
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.2500 0.2500 0.5000 0.03008(6) Uani 1 2 d S . .
Cl Cl 0.290529(17) 0.04022(6) 0.45159(3) 0.04187(11) Uani 1 1 d . . .
O1 O 0.06507(5) 0.6213(2) 0.10623(9) 0.0586(4) Uani 1 1 d . . .
O2 O 0.08515(5) 0.44819(16) -0.13394(10) 0.0485(3) Uani 1 1 d . . .
O3 O 0.02864(7) -0.0412(3) 0.14494(18) 0.0976(8) Uani 1 1 d . . .
N1 N 0.21700(5) 0.38258(19) 0.37146(9) 0.0377(3) Uani 1 1 d . . .
N2 N 0.14114(5) 0.5553(2) 0.12626(9) 0.0439(4) Uani 1 1 d . . .
H2 H 0.1584 0.5575 0.1032 0.053 Uiso 1 1 calc R . .
N3 N 0.07575(5) 0.6306(2) -0.00202(9) 0.0433(4) Uani 1 1 d . . .
H3 H 0.0963 0.6235 -0.0186 0.052 Uiso 1 1 calc R . .
N4 N 0.01040(5) 0.43210(19) -0.14413(11) 0.0428(4) Uani 1 1 d . . .
H4 H -0.0127 0.3719 -0.1481 0.051 Uiso 1 1 calc R . .
N5 N 0.05395(6) 0.2078(2) -0.13013(13) 0.0497(4) Uani 1 1 d . . .
H5 H 0.0266 0.1603 -0.1434 0.060 Uiso 1 1 calc R . .
N6 N 0.17722(5) -0.08870(18) -0.05365(10) 0.0409(3) Uani 1 1 d . . .
N7 N 0.10487(8) 0.0023(3) 0.16699(16) 0.0707(6) Uani 1 1 d . . .
C1 C 0.23456(7) 0.3657(3) 0.32105(12) 0.0450(4) Uani 1 1 d . . .
H1 H 0.2644 0.3113 0.3413 0.054 Uiso 1 1 calc R . .
C2 C 0.21086(7) 0.4243(3) 0.24100(12) 0.0446(4) Uani 1 1 d . . .
H2A H 0.2250 0.4112 0.2089 0.054 Uiso 1 1 calc R . .
C3 C 0.16526(6) 0.5039(2) 0.20838(10) 0.0361(4) Uani 1 1 d . . .
C4 C 0.14748(7) 0.5248(3) 0.26115(11) 0.0424(4) Uani 1 1 d . . .
H4A H 0.1178 0.5790 0.2430 0.051 Uiso 1 1 calc R . .
C5 C 0.17450(7) 0.4639(2) 0.34075(11) 0.0397(4) Uani 1 1 d . . .
H5A H 0.1623 0.4804 0.3755 0.048 Uiso 1 1 calc R . .
C6 C 0.09182(6) 0.6033(2) 0.07823(10) 0.0355(3) Uani 1 1 d . . .
C7 C 0.02353(7) 0.6722(3) -0.06159(12) 0.0458(4) Uani 1 1 d . . .
H7A H 0.0205 0.7853 -0.0669 0.055 Uiso 1 1 calc R . .
H7B H 0.0030 0.6362 -0.0406 0.055 Uiso 1 1 calc R . .
C8 C 0.00439(7) 0.6005(2) -0.14668(11) 0.0423(4) Uani 1 1 d . . .
H8A H -0.0308 0.6257 -0.1832 0.051 Uiso 1 1 calc R . .
H8B H 0.0222 0.6470 -0.1705 0.051 Uiso 1 1 calc R . .
C9 C 0.05225(6) 0.3695(2) -0.13558(11) 0.0383(4) Uani 1 1 d . . .
C10 C 0.09578(6) 0.1155(2) -0.10523(12) 0.0402(4) Uani 1 1 d . . .
C11 C 0.08900(7) -0.0454(2) -0.11993(15) 0.0495(5) Uani 1 1 d . . .
H11 H 0.0569 -0.0878 -0.1477 0.059 Uiso 1 1 calc R . .
C12 C 0.12987(7) -0.1413(2) -0.09324(14) 0.0473(5) Uani 1 1 d . . .
H12 H 0.1244 -0.2483 -0.1032 0.057 Uiso 1 1 calc R . .
C13 C 0.18327(7) 0.0659(2) -0.04031(13) 0.0452(4) Uani 1 1 d . . .
H13 H 0.2158 0.1051 -0.0132 0.054 Uiso 1 1 calc R . .
C14 C 0.14495(7) 0.1715(2) -0.06367(13) 0.0445(4) Uani 1 1 d . . .
H14 H 0.1517 0.2777 -0.0520 0.053 Uiso 1 1 calc R . .
C15 C 0.07179(12) -0.0568(4) 0.1837(3) 0.0856(9) Uani 1 1 d . . .
H15 H 0.0849 -0.1174 0.2318 0.103 Uiso 1 1 calc R . .
C16 C 0.15791(13) -0.0251(6) 0.2289(3) 0.1375(18) Uani 1 1 d . . .
H16A H 0.1610 -0.0956 0.2710 0.206 Uiso 1 1 calc R . .
H16B H 0.1739 0.0726 0.2544 0.206 Uiso 1 1 calc R . .
H16C H 0.1737 -0.0702 0.2020 0.206 Uiso 1 1 calc R . .
C17 C 0.09038(18) 0.0828(6) 0.0927(3) 0.1403(18) Uani 1 1 d . . .
H17A H 0.0551 0.0695 0.0539 0.210 Uiso 1 1 calc R . .
H17B H 0.1084 0.0418 0.0687 0.210 Uiso 1 1 calc R . .
H17C H 0.0978 0.1923 0.1045 0.210 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'
Cl Cl 0.1484 0.1585 '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 Cd N1 180.00(5) 7_556 . ?
N1 Cd N6 87.65(5) 7_556 6_556 ?
N1 Cd N6 92.35(5) . 6_556 ?
N1 Cd N6 92.35(5) 7_556 4 ?
N1 Cd N6 87.65(5) . 4 ?
N6 Cd N6 180.00(8) 6_556 4 ?
N1 Cd Cl 89.91(4) 7_556 7_556 ?
N1 Cd Cl 90.09(4) . 7_556 ?
N6 Cd Cl 90.33(4) 6_556 7_556 ?
N6 Cd Cl 89.67(4) 4 7_556 ?
N1 Cd Cl 90.09(4) 7_556 . ?
N1 Cd Cl 89.91(4) . . ?
N6 Cd Cl 89.67(4) 6_556 . ?
N6 Cd Cl 90.33(4) 4 . ?
Cl Cd Cl 180.0 7_556 . ?
C5 N1 C1 116.40(15) . . ?
C5 N1 Cd 119.16(11) . . ?
C1 N1 Cd 123.86(12) . . ?
C6 N2 C3 125.82(14) . . ?
C6 N3 C7 120.55(15) . . ?
C9 N4 C8 119.92(16) . . ?
C9 N5 C10 125.82(15) . . ?
C13 N6 C12 116.08(16) . . ?
C13 N6 Cd 118.67(12) . 4_545 ?
C12 N6 Cd 125.16(13) . 4_545 ?
C15 N7 C17 122.7(3) . . ?
C15 N7 C16 117.0(3) . . ?
C17 N7 C16 120.3(3) . . ?
N1 C1 C2 123.66(16) . . ?
C1 C2 C3 119.34(16) . . ?
N2 C3 C4 124.84(16) . . ?
N2 C3 C2 118.01(15) . . ?
C4 C3 C2 117.15(16) . . ?
C5 C4 C3 118.95(16) . . ?
N1 C5 C4 124.43(16) . . ?
O1 C6 N3 122.44(16) . . ?
O1 C6 N2 123.23(16) . . ?
N3 C6 N2 114.33(15) . . ?
N3 C7 C8 111.72(15) . . ?
N4 C8 C7 113.26(16) . . ?
O2 C9 N4 123.19(18) . . ?
O2 C9 N5 123.21(16) . . ?
N4 C9 N5 113.59(16) . . ?
N5 C10 C11 118.35(16) . . ?
N5 C10 C14 124.52(18) . . ?
C11 C10 C14 117.10(17) . . ?
C12 C11 C10 119.87(17) . . ?
N6 C12 C11 123.53(18) . . ?
N6 C13 C14 124.87(17) . . ?
C13 C14 C10 118.53(17) . . ?
O3 C15 N7 127.4(4) . . ?
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
Cd N1 2.3610(15) 7_556 ?
Cd N1 2.3610(15) . ?
Cd N6 2.3898(15) 6_556 ?
Cd N6 2.3898(15) 4 ?
Cd Cl 2.6294(6) 7_556 ?
Cd Cl 2.6294(6) . ?
O1 C6 1.220(2) . ?
O2 C9 1.221(2) . ?
O3 C15 1.160(4) . ?
N1 C5 1.336(2) . ?
N1 C1 1.339(2) . ?
N2 C6 1.381(2) . ?
N2 C3 1.387(2) . ?
N3 C6 1.339(2) . ?
N3 C7 1.460(2) . ?
N4 C9 1.351(2) . ?
N4 C8 1.447(2) . ?
N5 C9 1.383(2) . ?
N5 C10 1.386(2) . ?
N6 C13 1.338(2) . ?
N6 C12 1.342(2) . ?
N6 Cd 2.3898(15) 4_545 ?
N7 C15 1.338(4) . ?
N7 C17 1.404(5) . ?
N7 C16 1.462(4) . ?
C1 C2 1.376(3) . ?
C2 C3 1.402(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.377(2) . ?
C7 C8 1.514(3) . ?
C10 C11 1.394(3) . ?
C10 C14 1.397(2) . ?
C11 C12 1.376(3) . ?
C13 C14 1.378(3) . ?
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
N2 H2 Cl 0.86 2.33 3.1908(16) 174.1 4
N4 H4 O1 0.86 2.18 2.861(2) 136.2 5_565
N5 H5 O3 0.86 2.00 2.846(2) 166.4 5
C5 H5A Cl 0.93 2.78 3.466(2) 131.0 7_556
C5 H5A O2 0.93 2.42 3.186(2) 139.5 6_566
N3 H3 O2 0.86 2.51 3.083(2) 125.0 .
C4 H4A O1 0.93 2.24 2.813(2) 119.4 .
C7 H7B O1 0.97 2.40 2.746(2) 100.3 .
C8 H8B O2 0.97 2.42 2.752(2) 99.7 .
C14 H14 O2 0.93 2.34 2.869(2) 116.1 .
C17 H17A O3 0.96 2.46 2.815(5) 101.5 .
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd N1 C5 -161(100) 7_556 . . . ?
N6 Cd N1 C5 61.26(15) 6_556 . . . ?
N6 Cd N1 C5 -118.74(15) 4 . . . ?
Cl Cd N1 C5 -29.07(14) 7_556 . . . ?
Cl Cd N1 C5 150.93(14) . . . . ?
N1 Cd N1 C1 28(100) 7_556 . . . ?
N6 Cd N1 C1 -109.69(16) 6_556 . . . ?
N6 Cd N1 C1 70.31(16) 4 . . . ?
Cl Cd N1 C1 159.98(16) 7_556 . . . ?
Cl Cd N1 C1 -20.02(16) . . . . ?
C5 N1 C1 C2 -1.2(3) . . . . ?
Cd N1 C1 C2 169.96(17) . . . . ?
N1 C1 C2 C3 -1.3(3) . . . . ?
C6 N2 C3 C4 -15.0(3) . . . . ?
C6 N2 C3 C2 164.67(19) . . . . ?
C1 C2 C3 N2 -177.1(2) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
N2 C3 C4 C5 178.18(19) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C1 N1 C5 C4 2.4(3) . . . . ?
Cd N1 C5 C4 -169.19(16) . . . . ?
C3 C4 C5 N1 -1.0(3) . . . . ?
C7 N3 C6 O1 -4.7(3) . . . . ?
C7 N3 C6 N2 176.00(18) . . . . ?
C3 N2 C6 O1 8.0(3) . . . . ?
C3 N2 C6 N3 -172.76(19) . . . . ?
C6 N3 C7 C8 -143.31(19) . . . . ?
C9 N4 C8 C7 -91.7(2) . . . . ?
N3 C7 C8 N4 55.2(2) . . . . ?
C8 N4 C9 O2 -3.8(3) . . . . ?
C8 N4 C9 N5 177.09(17) . . . . ?
C10 N5 C9 O2 14.2(3) . . . . ?
C10 N5 C9 N4 -166.7(2) . . . . ?
C9 N5 C10 C11 -166.5(2) . . . . ?
C9 N5 C10 C14 15.6(3) . . . . ?
N5 C10 C11 C12 -177.6(2) . . . . ?
C14 C10 C11 C12 0.4(3) . . . . ?
C13 N6 C12 C11 0.4(3) . . . . ?
Cd N6 C12 C11 176.91(17) 4_545 . . . ?
C10 C11 C12 N6 -0.8(4) . . . . ?
C12 N6 C13 C14 0.4(3) . . . . ?
Cd N6 C13 C14 -176.39(17) 4_545 . . . ?
N6 C13 C14 C10 -0.7(3) . . . . ?
N5 C10 C14 C13 178.1(2) . . . . ?
C11 C10 C14 C13 0.3(3) . . . . ?
C17 N7 C15 O3 -6.4(6) . . . . ?
C16 N7 C15 O3 175.8(4) . . . . ?
