#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/44/7214403.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_7214403
loop_
_publ_author_name
'Ju, Zemin'
'Cao, Dapeng'
'Qin, Ling'
'Zhang, Chuanlei'
'Zhang, Mingdao'
'Shi, Zhiqiang'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, characterization, and properties of five coordination
 compounds based on the ligand tetrakis(4-pyridyloxymethylene)methane
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3917
_journal_paper_doi               10.1039/c3ce42477d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C41 H60 Cd2 N4 O20'
_chemical_formula_sum            'C41 H60 Cd2 N4 O20'
_chemical_formula_weight         1153.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 91.698(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4622(15)
_cell_length_b                   9.4091(12)
_cell_length_c                   22.611(3)
_cell_measurement_temperature    291(2)
_cell_volume                     2437.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12579
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0459
_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)+(0.0769P)²+0.7749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                4061
_reflns_number_total             4781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42477d2.cif
_cod_data_source_block           cao
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2437.5(5)
_cod_original_sg_symbol_Hall     ' -P 2yc '
_cod_original_sg_symbol_H-M      ' P2/c'
_cod_database_code               7214403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.2892(4) 1.2146(5) 0.3033(2) 0.0512(11) Uani 1 1 d .
H1 H 0.2929 1.2864 0.3316 0.061 Uiso 1 1 calc R
C2 C 0.2098(4) 1.1087(5) 0.3100(2) 0.0504(11) Uani 1 1 d .
H2 H 0.1614 1.1078 0.3423 0.061 Uiso 1 1 calc R
C3 C 0.2025(3) 1.0018(4) 0.26767(19) 0.0379(9) Uani 1 1 d .
C4 C 0.2758(4) 1.0075(4) 0.2209(2) 0.0469(11) Uani 1 1 d .
H4 H 0.2731 0.9377 0.1917 0.056 Uiso 1 1 calc R
C5 C 0.3531(4) 1.1186(5) 0.2180(2) 0.0491(10) Uani 1 1 d .
H5 H 0.4021 1.1224 0.1860 0.059 Uiso 1 1 calc R
C6 C 0.1017(3) 0.7984(4) 0.23053(16) 0.0337(8) Uani 1 1 d .
H6A H 0.1701 0.7401 0.2245 0.040 Uiso 1 1 calc R
H6B H 0.0816 0.8472 0.1938 0.040 Uiso 1 1 calc R
C7 C 0.0000 0.7070(5) 0.2500 0.0302(10) Uani 1 2 d S
C8 C 0.0423(3) 0.6146(4) 0.30156(17) 0.0334(8) Uani 1 1 d .
H8A H 0.1063 0.5546 0.2896 0.040 Uiso 1 1 calc R
H8B H 0.0694 0.6736 0.3343 0.040 Uiso 1 1 calc R
C9 C -0.0368(3) 0.4289(4) 0.3603(2) 0.0435(10) Uani 1 1 d .
C10 C 0.0615(4) 0.4162(5) 0.3973(2) 0.0513(11) Uani 1 1 d .
H10 H 0.1223 0.4814 0.3956 0.062 Uiso 1 1 calc R
C11 C 0.0662(4) 0.3057(5) 0.4360(2) 0.0572(12) Uani 1 1 d .
H11 H 0.1328 0.2977 0.4603 0.069 Uiso 1 1 calc R
C12 C -0.1093(4) 0.2232(6) 0.4063(3) 0.0686(16) Uani 1 1 d .
H12 H -0.1685 0.1559 0.4086 0.082 Uiso 1 1 calc R
C13 C -0.1241(4) 0.3309(6) 0.3665(3) 0.0706(17) Uani 1 1 d .
H13 H -0.1927 0.3379 0.3437 0.085 Uiso 1 1 calc R
C14 C 0.2594(3) -0.0701(4) 0.46789(19) 0.0412(9) Uani 1 1 d .
C15 C 0.3898(3) -0.0663(4) 0.47977(18) 0.0391(9) Uani 1 1 d .
H15 H 0.4222 -0.1550 0.4645 0.047 Uiso 1 1 calc R
C16 C 0.4438(3) 0.0555(5) 0.4460(2) 0.0454(10) Uani 1 1 d .
H16A H 0.4240 0.0459 0.4042 0.055 Uiso 1 1 calc R
H16B H 0.4121 0.1449 0.4596 0.055 Uiso 1 1 calc R
C17 C 0.5751(3) 0.0565(5) 0.4549(2) 0.0469(10) Uani 1 1 d .
H17A H 0.6073 0.1369 0.4340 0.056 Uiso 1 1 calc R
H17B H 0.6073 -0.0296 0.4384 0.056 Uiso 1 1 calc R
C18 C 0.5611(4) 1.5258(6) 0.3772(2) 0.0569(12) Uani 1 1 d .
Cd1 Cd 0.5000 1.39987(4) 0.2500 0.03350(14) Uani 1 2 d S
Cd2 Cd 0.0000 0.0000 0.5000 0.03210(14) Uani 1 2 d S
N1 N 0.3620(3) 1.2211(4) 0.25842(15) 0.0430(8) Uani 1 1 d .
N2 N -0.0168(3) 0.2080(4) 0.44199(17) 0.0485(9) Uani 1 1 d .
O1 O 0.2215(3) -0.1508(4) 0.42797(17) 0.0695(10) Uani 1 1 d .
O2 O 0.1976(2) 0.0107(3) 0.49775(14) 0.0432(7) Uani 1 1 d .
O3 O 0.0054(3) 0.1170(4) 0.58827(16) 0.0652(10) Uani 1 1 d .
H3B H 0.0637 0.1729 0.5896 0.098 Uiso 1 1 d R
H3C H -0.0570 0.1647 0.5916 0.098 Uiso 1 1 d R
O4 O 0.3491(3) 1.5621(4) 0.25762(14) 0.0576(8) Uani 1 1 d .
H4A H 0.3765 1.6459 0.2557 0.086 Uiso 1 1 d R
H4B H 0.2998 1.5491 0.2293 0.086 Uiso 1 1 d R
O5 O -0.0543(2) 0.5290(3) 0.31884(15) 0.0516(8) Uani 1 1 d .
O6 O 0.1238(3) 0.8994(3) 0.27757(13) 0.0432(7) Uani 1 1 d .
O7 O 0.5260(3) 1.4185(4) 0.34968(14) 0.0573(8) Uani 1 1 d .
O8 O 0.6155(4) 1.6270(4) 0.35464(16) 0.0794(12) Uani 1 1 d .
O1W O 0.2104(3) 0.2414(5) 0.5801(2) 0.1032(17) Uani 1 1 d .
H1WB H 0.2714 0.1956 0.5712 0.155 Uiso 1 1 d R
H1WC H 0.2290 0.3085 0.6037 0.155 Uiso 1 1 d R
O2W O 0.6232(4) 0.2187(5) 0.66419(19) 0.0973(15) Uani 1 1 d .
H2WD H 0.5881 0.2664 0.6371 0.117 Uiso 1 1 d R
H2WC H 0.6861 0.1850 0.6510 0.146 Uiso 1 1 d R
C20 C 0.4080(4) 1.5036(6) 0.4547(2) 0.0547(12) Uani 1 1 d .
H20A H 0.3538 1.5609 0.4311 0.066 Uiso 1 1 calc R
H20B H 0.3962 1.4050 0.4436 0.066 Uiso 1 1 calc R
C21 C 0.6179(5) 1.4785(8) 0.4811(2) 0.0738(16) Uani 1 1 d .
H21A H 0.6946 1.5173 0.4740 0.089 Uiso 1 1 calc R
H21B H 0.6201 1.3778 0.4720 0.089 Uiso 1 1 calc R
C19 C 0.5331(4) 1.5472(7) 0.4412(2) 0.0656(13) Uani 1 1 d .
H19 H 0.5388 1.6495 0.4488 0.079 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
N1 C1 C2 123.6(4) . .
C1 C2 C3 118.7(4) . .
O6 C3 C4 125.9(4) . .
O6 C3 C2 115.6(4) . .
C4 C3 C2 118.6(4) . .
C3 C4 C5 118.4(4) . .
N1 C5 C4 123.8(4) . .
O6 C6 C7 106.1(3) . .
C8 C7 C8 110.3(4) 2 .
C8 C7 C6 109.3(2) 2 .
C8 C7 C6 108.34(19) . .
C8 C7 C6 108.34(19) 2 2
C8 C7 C6 109.3(2) . 2
C6 C7 C6 111.3(4) . 2
O5 C8 C7 107.4(3) . .
O5 C9 C13 116.7(4) . .
O5 C9 C10 125.8(4) . .
C13 C9 C10 117.5(4) . .
C11 C10 C9 118.1(4) . .
N2 C11 C10 125.3(4) . .
N2 C12 C13 124.4(4) . .
C12 C13 C9 119.4(4) . .
O1 C14 O2 124.7(4) . .
O1 C14 C15 117.7(4) . .
O2 C14 C15 117.6(4) . .
C14 C15 C16 110.1(3) . .
C14 C15 C17 113.9(3) . 3_656
C16 C15 C17 110.0(3) . 3_656
C17 C16 C15 110.9(4) . .
C16 C17 C15 111.3(4) . 3_656
O7 C18 O8 124.6(5) . .
O7 C18 C19 120.9(5) . .
O8 C18 C19 114.3(5) . .
O7 Cd1 O7 171.13(17) . 2_655
O7 Cd1 O4 86.93(12) . 2_655
O7 Cd1 O4 87.23(12) 2_655 2_655
O7 Cd1 O4 87.23(12) . .
O7 Cd1 O4 86.93(12) 2_655 .
O4 Cd1 O4 97.57(19) 2_655 .
O7 Cd1 N1 92.55(12) . .
O7 Cd1 N1 93.88(12) 2_655 .
O4 Cd1 N1 174.70(13) 2_655 .
O4 Cd1 N1 87.67(13) . .
O7 Cd1 N1 93.88(12) . 2_655
O7 Cd1 N1 92.55(12) 2_655 2_655
O4 Cd1 N1 87.67(13) 2_655 2_655
O4 Cd1 N1 174.70(13) . 2_655
N1 Cd1 N1 87.10(17) . 2_655
O2 Cd2 O2 180.00(16) 3_556 .
O2 Cd2 O3 90.18(11) 3_556 .
O2 Cd2 O3 89.82(11) . .
O2 Cd2 O3 89.82(11) 3_556 3_556
O2 Cd2 O3 90.18(11) . 3_556
O3 Cd2 O3 180.0 . 3_556
O2 Cd2 N2 90.90(11) 3_556 3_556
O2 Cd2 N2 89.10(11) . 3_556
O3 Cd2 N2 85.08(14) . 3_556
O3 Cd2 N2 94.92(14) 3_556 3_556
O2 Cd2 N2 89.10(11) 3_556 .
O2 Cd2 N2 90.90(11) . .
O3 Cd2 N2 94.92(14) . .
O3 Cd2 N2 85.08(14) 3_556 .
N2 Cd2 N2 180.0 3_556 .
C5 N1 C1 116.9(3) . .
C5 N1 Cd1 120.5(3) . .
C1 N1 Cd1 122.6(3) . .
C12 N2 C11 115.2(4) . .
C12 N2 Cd2 118.7(3) . .
C11 N2 Cd2 125.6(3) . .
C14 O2 Cd2 124.5(3) . .
C9 O5 C8 119.0(3) . .
C3 O6 C6 117.0(3) . .
C18 O7 Cd1 126.1(3) . .
C21 C20 C19 112.1(4) 3_686 .
C19 C21 C20 113.7(5) . 3_686
C21 C19 C18 112.2(5) . .
C21 C19 C20 111.6(5) . .
C18 C19 C20 112.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.334(5) .
C1 C2 1.362(6) .
C2 C3 1.389(6) .
C3 O6 1.343(4) .
C3 C4 1.372(6) .
C4 C5 1.374(6) .
C5 N1 1.330(5) .
C6 O6 1.443(4) .
C6 C7 1.524(4) .
C7 C8 1.522(4) 2
C7 C8 1.522(4) .
C7 C6 1.524(4) 2
C8 O5 1.432(4) .
C9 O5 1.339(5) .
C9 C13 1.371(6) .
C9 C10 1.388(6) .
C10 C11 1.359(6) .
C11 N2 1.333(5) .
C12 N2 1.321(6) .
C12 C13 1.363(6) .
C14 O1 1.248(5) .
C14 O2 1.251(5) .
C14 C15 1.511(5) .
C15 C16 1.519(6) .
C15 C17 1.522(6) 3_656
C16 C17 1.513(5) .
C17 C15 1.522(6) 3_656
C18 O7 1.246(6) .
C18 O8 1.255(6) .
C18 C19 1.504(7) .
Cd1 O7 2.272(3) .
Cd1 O7 2.272(3) 2_655
Cd1 O4 2.317(3) 2_655
Cd1 O4 2.317(3) .
Cd1 N1 2.321(3) .
Cd1 N1 2.321(3) 2_655
Cd2 O2 2.269(3) 3_556
Cd2 O2 2.269(3) .
Cd2 O3 2.279(3) .
Cd2 O3 2.279(3) 3_556
Cd2 N2 2.361(3) 3_556
Cd2 N2 2.361(3) .
C20 C21 1.500(7) 3_686
C20 C19 1.531(7) .
C21 C19 1.458(7) .
C21 C20 1.500(7) 3_686
