#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509107
loop_
_publ_author_name
'Liang, Xiao-Qiang'
'Zhou, Xin-Hui'
'Chen, Chao'
'Xiao, Hong-Ping'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Self-Assembly of Metal−Organic Coordination Polymers Constructed
 from a Versatile Multipyridyl Ligand: Diversity of Coordination Modes and
 Structures
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1041
_journal_paper_doi               10.1021/cg8008859
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C88 H62 Cd3 N20 O10, 5(H2 O)'
_chemical_formula_sum            'C88 H72 Cd3 N20 O15'
_chemical_formula_weight         1986.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.292(4)
_cell_length_b                   22.292(4)
_cell_length_c                   18.692(5)
_cell_measurement_reflns_used    4020
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.31
_cell_volume                     9289(3)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46336
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.8057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0461
_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)+(0.1000P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                3866
_reflns_number_total             4577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8008859sup1.cif
_cod_data_source_block           80426dm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_Hall     '-P 4a 2ac '
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               4509107
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'x, -y-1/2, z-1/2'
'y, x, 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 0.03271(19) 0.92606(18) 0.24628(18) 0.0418(8) Uani 1 1 d .
H1 H -0.0073 0.9375 0.2421 0.050 Uiso 1 1 calc R
C2 C 0.04694(19) 0.8672(2) 0.24458(19) 0.0460(9) Uani 1 1 d .
H2 H 0.0165 0.8388 0.2416 0.055 Uiso 1 1 calc R
C3 C 0.10777(17) 0.84779(18) 0.24724(16) 0.0367(8) Uani 1 1 d .
C4 C 0.12065(16) 0.78358(18) 0.24644(19) 0.0408(9) Uani 1 1 d .
C5 C 0.06125(17) 0.61938(18) 0.14677(19) 0.0446(9) Uani 1 1 d .
H5 H 0.0490 0.6592 0.1501 0.054 Uiso 1 1 calc R
C6 C 0.02228(16) 0.57913(15) 0.11930(18) 0.0376(8) Uani 1 1 d .
H6 H -0.0157 0.5914 0.1048 0.045 Uiso 1 1 calc R
C7 C 0.03912(16) 0.51928(16) 0.11274(17) 0.0352(7) Uani 1 1 d .
C8 C 0.09627(17) 0.50479(16) 0.13469(18) 0.0403(8) Uani 1 1 d .
H8 H 0.1101 0.4655 0.1318 0.048 Uiso 1 1 calc R
C9 C 0.13317(17) 0.55050(17) 0.16152(19) 0.0416(8) Uani 1 1 d .
H9 H 0.1722 0.5408 0.1746 0.050 Uiso 1 1 calc R
C10 C -0.00371(17) 0.47548(16) 0.0851(2) 0.0394(8) Uani 1 1 d .
C11 C 0.00435(16) 0.41485(15) 0.07120(18) 0.0382(8) Uani 1 1 d .
C12 C -0.08921(16) 0.43963(17) 0.05788(19) 0.0395(8) Uani 1 1 d .
C13 C 0.05706(16) 0.37508(16) 0.06842(18) 0.0382(8) Uani 1 1 d .
C14 C 0.10559(16) 0.38857(16) 0.02392(19) 0.0393(8) Uani 1 1 d .
H14 H 0.1046 0.4225 -0.0050 0.047 Uiso 1 1 calc R
C15 C 0.15507(16) 0.35126(16) 0.0231(2) 0.0408(8) Uani 1 1 d .
H15 H 0.1861 0.3594 -0.0087 0.049 Uiso 1 1 calc R
C16 C 0.11348(16) 0.29101(16) 0.10656(19) 0.0399(8) Uani 1 1 d .
H16 H 0.1159 0.2569 0.1351 0.048 Uiso 1 1 calc R
C17 C 0.06173(16) 0.32412(15) 0.10941(19) 0.0383(8) Uani 1 1 d .
H17 H 0.0302 0.3122 0.1387 0.046 Uiso 1 1 calc R
C18 C -0.15394(15) 0.43654(16) 0.03834(18) 0.0363(7) Uani 1 1 d .
C19 C -0.17740(16) 0.38928(16) -0.0018(2) 0.0438(9) Uani 1 1 d .
H19 H -0.1549 0.3555 -0.0132 0.053 Uiso 1 1 calc R
C20 C -0.23771(16) 0.39608(18) -0.0240(2) 0.0441(9) Uani 1 1 d .
H20 H -0.2516 0.3686 -0.0576 0.053 Uiso 1 1 calc R
C21 C -0.25105(15) 0.48009(18) 0.0349(2) 0.0422(8) Uani 1 1 d .
H21 H -0.2765 0.5114 0.0476 0.051 Uiso 1 1 calc R
C22 C -0.19271(17) 0.48254(15) 0.05633(19) 0.0387(8) Uani 1 1 d .
H22 H -0.1790 0.5150 0.0829 0.046 Uiso 1 1 calc R
Cd1 Cd 0.2500 0.2500 0.06473(3) 0.03857(18) Uani 1 4 d S
Cd2 Cd 0.168466(10) 0.668466(10) 0.2500 0.03914(16) Uani 1 2 d S
N1 N -0.06339(14) 0.49011(13) 0.07784(15) 0.0389(7) Uani 1 1 d .
N2 N -0.05212(13) 0.39290(14) 0.05350(15) 0.0385(7) Uani 1 1 d .
H2A H -0.0612 0.3567 0.0421 0.046 Uiso 0.50 1 calc PR
N3 N 0.11557(14) 0.60571(13) 0.16909(16) 0.0377(7) Uani 1 1 d .
N4 N 0.16001(14) 0.30430(14) 0.06607(16) 0.0411(7) Uani 1 1 d .
N5 N -0.27363(13) 0.43403(12) -0.00405(16) 0.0389(7) Uani 1 1 d .
O1 O 0.09800(11) 0.75085(10) 0.19962(14) 0.0399(6) Uani 1 1 d .
O2 O 0.15779(13) 0.75976(12) 0.29652(15) 0.0490(7) Uani 1 1 d .
O3 O 0.2500 0.2500 -0.0590(3) 0.0574(16) Uani 1 4 d S
H3B H 0.2094 0.2507 -0.0761 0.069 Uiso 0.25 1 d PR
H3C H 0.2697 0.2145 -0.0761 0.069 Uiso 0.25 1 d PR
O4 O 0.2500 0.2500 0.1960(3) 0.0423(12) Uani 1 4 d S
H4A H 0.2808 0.2315 0.2112 0.051 Uiso 0.25 1 d PR
H4B H 0.2506 0.2859 0.2112 0.051 Uiso 0.25 1 d PR
O5 O 0.0324(4) 0.2374(4) 0.2688(5) 0.046(2) Uani 0.30 1 d P
H5A H -0.0024 0.2249 0.2799 0.055 Uiso 0.30 1 d PR
H5C H 0.0576 0.2254 0.2999 0.055 Uiso 0.30 1 d PR
O6 O 0.1699(4) 0.2710(4) 0.8568(5) 0.046(2) Uani 0.30 1 d P
H6A H 0.1737 0.2360 0.8742 0.055 Uiso 0.30 1 d PR
H6B H 0.2031 0.2896 0.8601 0.055 Uiso 0.30 1 d PR
O7 O 0.1403(3) 0.3681(3) 0.8002(4) 0.0486(17) Uani 0.40 1 d P
H7C H 0.1044 0.3659 0.7854 0.058 Uiso 0.40 1 d PR
H7D H 0.1502 0.3350 0.8195 0.058 Uiso 0.40 1 d PR
O8 O 0.7500 0.2500 0.0000 0.0476(14) Uani 1 4 d S
H8A H 0.7405 0.2250 -0.0325 0.057 Uiso 0.25 1 d PR
H8B H 0.7574 0.2412 0.0433 0.057 Uiso 0.25 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'
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
C1 C1 C2 121.4(3) 8_665 .
C1 C1 H1 119.3 8_665 .
C2 C1 H1 119.3 . .
C1 C2 C3 121.2(4) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C3 C3 C2 117.4(3) 8_665 .
C3 C3 C4 123.6(2) 8_665 .
C2 C3 C4 119.0(4) . .
O1 C4 O2 120.1(4) . .
O1 C4 C3 120.1(3) . .
O2 C4 C3 119.8(3) . .
N3 C5 C6 123.9(4) . .
N3 C5 H5 118.0 . .
C6 C5 H5 118.0 . .
C5 C6 C7 119.8(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C8 C7 C6 116.6(3) . .
C8 C7 C10 123.6(3) . .
C6 C7 C10 119.7(3) . .
C7 C8 C9 118.6(3) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
N3 C9 C8 123.4(3) . .
N3 C9 H9 118.3 . .
C8 C9 H9 118.3 . .
N1 C10 C11 109.7(3) . .
N1 C10 C7 120.6(3) . .
C11 C10 C7 129.2(3) . .
C10 C11 N2 105.7(3) . .
C10 C11 C13 134.1(3) . .
N2 C11 C13 120.1(3) . .
N1 C12 N2 114.5(3) . .
N1 C12 C18 122.1(3) . .
N2 C12 C18 123.3(3) . .
C17 C13 C14 116.8(3) . .
C17 C13 C11 122.6(3) . .
C14 C13 C11 120.6(3) . .
C15 C14 C13 119.7(3) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N4 C15 C14 122.4(3) . .
N4 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
N4 C16 C17 124.3(3) . .
N4 C16 H16 117.8 . .
C17 C16 H16 117.8 . .
C16 C17 C13 119.2(3) . .
C16 C17 H17 120.4 . .
C13 C17 H17 120.4 . .
C22 C18 C19 117.2(3) . .
C22 C18 C12 120.8(3) . .
C19 C18 C12 122.0(3) . .
C18 C19 C20 115.7(3) . .
C18 C19 H19 122.2 . .
C20 C19 H19 122.2 . .
N5 C20 C19 127.3(3) . .
N5 C20 H20 116.3 . .
C19 C20 H20 116.3 . .
N5 C21 C22 122.9(3) . .
N5 C21 H21 118.6 . .
C22 C21 H21 118.6 . .
C21 C22 C18 119.7(3) . .
C21 C22 H22 120.1 . .
C18 C22 H22 120.1 . .
O3 Cd1 N4 90.61(8) . 2
O3 Cd1 N4 90.61(8) . 4
N4 Cd1 N4 178.77(15) 2 4
O3 Cd1 N4 90.61(8) . .
N4 Cd1 N4 89.993(2) 2 .
N4 Cd1 N4 89.993(2) 4 .
O3 Cd1 N4 90.61(8) . 3
N4 Cd1 N4 89.993(2) 2 3
N4 Cd1 N4 89.993(2) 4 3
N4 Cd1 N4 178.77(15) . 3
O3 Cd1 O4 180.0 . .
N4 Cd1 O4 89.39(8) 2 .
N4 Cd1 O4 89.39(8) 4 .
N4 Cd1 O4 89.39(8) . .
N4 Cd1 O4 89.39(8) 3 .
O2 Cd2 O2 110.37(16) . 6_455
O2 Cd2 N3 137.27(10) . .
O2 Cd2 N3 98.18(11) 6_455 .
O2 Cd2 N3 98.18(11) . 6_455
O2 Cd2 N3 137.27(10) 6_455 6_455
N3 Cd2 N3 79.66(15) . 6_455
O2 Cd2 O1 55.23(9) . .
O2 Cd2 O1 119.19(9) 6_455 .
N3 Cd2 O1 83.40(9) . .
N3 Cd2 O1 103.07(9) 6_455 .
O2 Cd2 O1 119.18(9) . 6_455
O2 Cd2 O1 55.23(9) 6_455 6_455
N3 Cd2 O1 103.07(9) . 6_455
N3 Cd2 O1 83.40(9) 6_455 6_455
O1 Cd2 O1 171.70(10) . 6_455
C12 N1 C10 104.3(3) . .
C12 N2 C11 105.8(3) . .
C12 N2 H2A 127.1 . .
C11 N2 H2A 127.1 . .
C9 N3 C5 117.5(3) . .
C9 N3 Cd2 118.5(2) . .
C5 N3 Cd2 121.5(2) . .
C16 N4 C15 117.4(3) . .
C16 N4 Cd1 124.3(2) . .
C15 N4 Cd1 118.3(2) . .
C20 N5 C21 116.4(3) . .
C4 O1 Cd2 85.1(2) . .
C4 O2 Cd2 98.8(2) . .
Cd1 O3 H3B 109.5 . .
Cd1 O3 H3C 109.5 . .
H3B O3 H3C 109.5 . .
Cd1 O4 H4A 109.5 . .
Cd1 O4 H4B 109.5 . .
H4A O4 H4B 109.5 . .
H5A O5 H5C 109.5 . .
H6A O6 H6B 109.5 . .
H7C O7 H7D 109.5 . .
H8A O8 H8B 125.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.307(9) 8_665
C1 C2 1.351(6) .
C1 H1 0.9300 .
C2 C3 1.424(5) .
C2 H2 0.9300 .
C3 C3 1.405(8) 8_665
C3 C4 1.460(6) .
C4 O1 1.246(4) .
C4 O2 1.358(5) .
C5 N3 1.317(5) .
C5 C6 1.350(5) .
C5 H5 0.9300 .
C6 C7 1.391(5) .
C6 H6 0.9300 .
C7 C8 1.377(5) .
C7 C10 1.460(5) .
C8 C9 1.402(5) .
C8 H8 0.9300 .
C9 N3 1.300(5) .
C9 H9 0.9300 .
C10 N1 1.376(5) .
C10 C11 1.388(5) .
C11 N2 1.391(5) .
C11 C13 1.473(5) .
C12 N1 1.318(5) .
C12 N2 1.332(5) .
C12 C18 1.490(5) .
C13 C17 1.374(5) .
C13 C14 1.397(5) .
C14 C15 1.382(5) .
C14 H14 0.9300 .
C15 N4 1.324(5) .
C15 H15 0.9300 .
C16 N4 1.318(5) .
C16 C17 1.371(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C22 1.383(5) .
C18 C19 1.395(5) .
C19 C20 1.415(5) .
C19 H19 0.9300 .
C20 N5 1.223(5) .
C20 H20 0.9300 .
C21 N5 1.356(5) .
C21 C22 1.362(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
Cd1 O3 2.313(6) .
Cd1 N4 2.343(3) 2
Cd1 N4 2.343(3) 4
Cd1 N4 2.343(3) .
Cd1 N4 2.343(3) 3
Cd1 O4 2.454(5) .
Cd2 O2 2.226(2) .
Cd2 O2 2.226(2) 6_455
Cd2 N3 2.374(3) .
Cd2 N3 2.374(3) 6_455
Cd2 O1 2.594(3) .
Cd2 O1 2.594(3) 6_455
N2 H2A 0.8600 .
O3 H3B 0.9601 .
O3 H3C 0.9599 .
O4 H4A 0.8500 .
O4 H4B 0.8498 .
O5 H5A 0.8499 .
O5 H5C 0.8499 .
O6 H6A 0.8501 .
O6 H6B 0.8501 .
O7 H7C 0.8499 .
O7 H7D 0.8500 .
O8 H8A 0.8501 .
O8 H8B 0.8500 .
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 H2A N5 0.86 1.99 2.832(4) 167.7 10
O3 H3B O6 0.96 1.60 2.426(9) 141.8 1_554
O3 H3C O6 0.96 1.84 2.426(9) 116.5 2_554
O3 H3C O6 0.96 1.87 2.426(9) 114.3 3_554
O5 H5A O1 0.85 2.24 2.982(10) 145.6 7_545
O7 H7D O6 0.85 1.65 2.498(11) 179.6 .
O6 H6A O6 0.85 1.95 2.611(12) 133.9 2
O6 H6B O6 0.85 1.76 2.611(12) 173.7 4
