#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209241.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_7209241
loop_
_publ_author_name
'Liu, Ying-Ying'
'Liu, Hai-Yan'
'Ma, Jian-Fang'
'Yang, Yan'
'Yang, Jin'
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of Zn(ii) and
 Cd(ii) coordination polymers with flexible tripodal triazole-containing
 ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1897
_journal_paper_doi               10.1039/c2ce26958a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C52 H62 Cd2 N18 O14'
_chemical_formula_weight         1388.00
_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                 93.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4940(7)
_cell_length_b                   13.4394(5)
_cell_length_c                   23.0775(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6342.9(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12011
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.8243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0529
_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)+(0.0929P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                3333
_reflns_number_total             5729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26958a.txt
_cod_data_source_block           2
_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               7209241
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
Cd1 Cd 0.78897(3) -0.26428(4) 0.76783(2) 0.0372(2) Uani 1 1 d .
C1 C 0.8620(4) -0.4625(6) 0.7144(5) 0.066(3) Uani 1 1 d .
C2 C 0.8774(4) -0.5095(5) 0.6576(4) 0.058(2) Uani 1 1 d .
C3 C 0.9268(5) -0.4655(7) 0.6267(6) 0.086(3) Uani 1 1 d .
H3 H 0.9479 -0.4085 0.6411 0.103 Uiso 1 1 calc R
C4 C 0.9441(6) -0.5067(9) 0.5755(6) 0.099(4) Uani 1 1 d .
H4 H 0.9771 -0.4775 0.5556 0.119 Uiso 1 1 calc R
C5 C 0.9130(6) -0.5914(9) 0.5529(5) 0.094(4) Uani 1 1 d .
H5 H 0.9253 -0.6190 0.5183 0.113 Uiso 1 1 calc R
C6 C 0.8633(5) -0.6342(7) 0.5826(4) 0.069(3) Uani 1 1 d .
H6 H 0.8423 -0.6907 0.5675 0.082 Uiso 1 1 calc R
C7 C 0.8442(4) -0.5942(5) 0.6348(3) 0.0464(19) Uani 1 1 d .
C8 C 0.7913(3) -0.6440(5) 0.6666(3) 0.0364(17) Uani 1 1 d .
C9 C 0.8746(5) -0.1788(7) 0.6603(5) 0.084(3) Uani 1 1 d .
H9 H 0.8950 -0.2403 0.6578 0.100 Uiso 1 1 calc R
C10 C 0.8158(4) -0.0671(6) 0.6884(3) 0.047(2) Uani 1 1 d .
H10 H 0.7859 -0.0300 0.7080 0.057 Uiso 1 1 calc R
C11 C 0.8389(4) 0.0614(5) 0.6127(3) 0.0447(19) Uani 1 1 d .
H11A H 0.8253 0.1118 0.6395 0.054 Uiso 1 1 calc R
H11B H 0.8043 0.0539 0.5824 0.054 Uiso 1 1 calc R
C12 C 0.9002(3) 0.0971(5) 0.5856(3) 0.0343(16) Uani 1 1 d .
C13 C 0.9465(4) 0.1494(5) 0.6198(3) 0.0366(16) Uani 1 1 d .
C14 C 0.9400(4) 0.1600(7) 0.6836(3) 0.062(2) Uani 1 1 d .
H14A H 0.9101 0.2130 0.6905 0.092 Uiso 1 1 calc R
H14B H 0.9819 0.1748 0.7026 0.092 Uiso 1 1 calc R
H14C H 0.9237 0.0989 0.6988 0.092 Uiso 1 1 calc R
C15 C 0.9994(3) 0.1929(5) 0.5934(3) 0.0376(16) Uani 1 1 d .
C16 C 1.0083(3) 0.1771(5) 0.5348(3) 0.0345(16) Uani 1 1 d .
C17 C 0.9629(3) 0.1195(4) 0.5012(3) 0.0303(15) Uani 1 1 d .
C18 C 0.9076(3) 0.0821(5) 0.5270(3) 0.0331(16) Uani 1 1 d .
C19 C 0.8554(4) 0.0267(5) 0.4901(3) 0.0480(19) Uani 1 1 d .
H19A H 0.8204 0.0715 0.4785 0.072 Uiso 1 1 calc R
H19B H 0.8386 -0.0270 0.5122 0.072 Uiso 1 1 calc R
H19C H 0.8740 0.0005 0.4561 0.072 Uiso 1 1 calc R
C20 C 1.0660(4) 0.2245(6) 0.5080(3) 0.052(2) Uani 1 1 d .
H20A H 1.0559 0.2924 0.4982 0.079 Uiso 1 1 calc R
H20B H 1.0755 0.1887 0.4735 0.079 Uiso 1 1 calc R
H20C H 1.1034 0.2224 0.5353 0.079 Uiso 1 1 calc R
C21 C 1.0439(4) 0.2648(5) 0.6280(3) 0.0464(18) Uani 1 1 d .
H21A H 1.0580 0.3159 0.6018 0.056 Uiso 1 1 calc R
H21B H 1.0188 0.2972 0.6568 0.056 Uiso 1 1 calc R
C22 C 1.1782(4) 0.1185(6) 0.6799(3) 0.053(2) Uani 1 1 d .
H22 H 1.2043 0.0618 0.6815 0.063 Uiso 1 1 calc R
C23 C 1.1433(3) 0.2602(5) 0.6958(3) 0.0388(17) Uani 1 1 d .
H23 H 1.1382 0.3239 0.7106 0.047 Uiso 1 1 calc R
C24 C 0.9741(3) 0.0969(5) 0.4391(3) 0.0363(16) Uani 1 1 d .
H24A H 1.0208 0.0965 0.4344 0.044 Uiso 1 1 calc R
H24B H 0.9575 0.0308 0.4299 0.044 Uiso 1 1 calc R
C25 C 0.8924(4) 0.1557(6) 0.3595(3) 0.048(2) Uani 1 1 d .
H25 H 0.8689 0.0969 0.3544 0.058 Uiso 1 1 calc R
C26 C 0.9248(5) 0.3001(7) 0.3523(4) 0.074(3) Uani 1 1 d .
H26 H 0.9276 0.3657 0.3398 0.089 Uiso 1 1 calc R
N1 N 0.8318(3) -0.1589(4) 0.7012(3) 0.0440(15) Uani 1 1 d .
N2 N 0.8853(4) -0.1061(6) 0.6248(4) 0.084(3) Uani 1 1 d .
N3 N 0.8472(3) -0.0332(4) 0.6440(3) 0.0431(15) Uani 1 1 d .
N4 N 1.1927(3) 0.2012(4) 0.7111(2) 0.0401(14) Uani 1 1 d .
N5 N 1.1232(4) 0.1257(5) 0.6469(3) 0.063(2) Uani 1 1 d .
N6 N 1.1027(3) 0.2193(4) 0.6579(2) 0.0375(13) Uani 1 1 d .
N7 N 0.9431(3) 0.1674(4) 0.3980(2) 0.0362(13) Uani 1 1 d .
N8 N 0.9656(4) 0.2621(5) 0.3940(4) 0.078(3) Uani 1 1 d .
N9 N 0.8798(3) 0.2367(4) 0.3300(3) 0.0461(15) Uani 1 1 d .
O1 O 0.8296(3) -0.3835(4) 0.7096(3) 0.080(2) Uani 1 1 d .
O2 O 0.8853(3) -0.5017(5) 0.7608(3) 0.0768(18) Uani 1 1 d .
O3 O 0.7641(3) -0.5988(4) 0.7051(2) 0.0608(16) Uani 1 1 d .
O4 O 0.7770(3) -0.7329(4) 0.6537(2) 0.0510(13) Uani 1 1 d .
O1W O 0.8031(5) -0.4351(8) 0.8313(8) 0.261(9) Uani 1 1 d .
O2W O 1.0000 -0.6194(6) 0.7500 0.064(2) Uani 1 2 d SD
H2A H 0.967(3) -0.578(6) 0.750(5) 0.096 Uiso 1 1 d D
O3W O 0.7142(5) -0.7890(8) 0.5470(4) 0.123(3) Uani 1 1 d D
H3A H 0.713(9) -0.758(10) 0.580(3) 0.185 Uiso 1 1 d D
O4W O 1.2662(9) 0.2047(15) 0.5222(10) 0.174(8) Uani 0.50 1 d PDU
H4A H 1.2500 0.2500 0.5000 0.260 Uiso 1 2 d SD
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
O1 Cd1 N1 82.5(2) . .
O1 Cd1 N9 99.7(2) . 6_556
N1 Cd1 N9 89.4(2) . 6_556
O1 Cd1 N4 81.8(2) . 3_445
N1 Cd1 N4 95.3(2) . 3_445
N9 Cd1 N4 175.2(2) 6_556 3_445
O1 Cd1 O4 145.5(2) . 4_656
N1 Cd1 O4 131.43(18) . 4_656
N9 Cd1 O4 88.4(2) 6_556 4_656
N4 Cd1 O4 87.8(2) 3_445 4_656
O1 Cd1 O3 157.9(2) . 4_656
N1 Cd1 O3 79.41(18) . 4_656
N9 Cd1 O3 92.7(2) 6_556 4_656
N4 Cd1 O3 87.3(2) 3_445 4_656
O4 Cd1 O3 52.26(16) 4_656 4_656
O1 C1 O2 126.9(10) . .
O1 C1 C2 114.6(9) . .
O2 C1 C2 118.3(8) . .
C3 C2 C7 119.8(9) . .
C3 C2 C1 117.6(8) . .
C7 C2 C1 122.6(7) . .
C4 C3 C2 120.1(10) . .
C3 C4 C5 121.1(10) . .
C6 C5 C4 119.2(10) . .
C5 C6 C7 121.5(10) . .
C6 C7 C2 118.4(8) . .
C6 C7 C8 120.0(7) . .
C2 C7 C8 121.6(7) . .
O3 C8 O4 121.7(6) . .
O3 C8 C7 120.2(6) . .
O4 C8 C7 118.1(6) . .
N2 C9 N1 115.6(7) . .
N1 C10 N3 111.8(6) . .
N3 C11 C12 113.8(6) . .
C13 C12 C18 120.9(6) . .
C13 C12 C11 118.8(6) . .
C18 C12 C11 120.2(6) . .
C12 C13 C15 119.1(6) . .
C12 C13 C14 120.4(6) . .
C15 C13 C14 120.5(7) . .
C16 C15 C13 120.6(6) . .
C16 C15 C21 119.7(6) . .
C13 C15 C21 119.5(6) . .
C15 C16 C17 119.7(6) . .
C15 C16 C20 119.2(6) . .
C17 C16 C20 121.1(6) . .
C16 C17 C18 119.2(6) . .
C16 C17 C24 120.1(6) . .
C18 C17 C24 120.7(6) . .
C12 C18 C17 120.2(6) . .
C12 C18 C19 120.0(6) . .
C17 C18 C19 119.8(6) . .
N6 C21 C15 115.1(6) . .
N5 C22 N4 113.5(7) . .
N6 C23 N4 112.1(6) . .
N7 C24 C17 113.8(5) . .
N9 C25 N7 111.8(6) . .
N8 C26 N9 114.7(7) . .
C10 N1 C9 101.2(6) . .
C10 N1 Cd1 129.1(5) . .
C9 N1 Cd1 129.3(5) . .
C9 N2 N3 102.4(6) . .
C10 N3 N2 109.0(6) . .
C10 N3 C11 129.2(6) . .
N2 N3 C11 121.4(6) . .
C23 N4 C22 102.4(6) . .
C23 N4 Cd1 129.5(5) . 3
C22 N4 Cd1 127.7(5) . 3
C22 N5 N6 102.9(6) . .
C23 N6 N5 109.1(6) . .
C23 N6 C21 127.5(6) . .
N5 N6 C21 123.4(6) . .
C25 N7 N8 108.5(6) . .
C25 N7 C24 130.2(6) . .
N8 N7 C24 121.3(6) . .
C26 N8 N7 102.1(7) . .
C25 N9 C26 102.9(7) . .
C25 N9 Cd1 125.9(5) . 6
C26 N9 Cd1 130.3(5) . 6
C1 O1 Cd1 138.9(7) . .
C8 O3 Cd1 88.1(4) . 4_646
C8 O4 Cd1 97.1(4) . 4_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.283(6) .
Cd1 N1 2.306(5) .
Cd1 N9 2.306(6) 6_556
Cd1 N4 2.342(6) 3_445
Cd1 O4 2.367(5) 4_656
Cd1 O3 2.570(5) 4_656
C1 O1 1.253(10) .
C1 O2 1.258(11) .
C1 C2 1.508(13) .
C2 C3 1.405(12) .
C2 C7 1.410(11) .
C3 C4 1.373(15) .
C4 C5 1.389(16) .
C5 C6 1.388(12) .
C6 C7 1.398(11) .
C7 C8 1.504(10) .
C8 O3 1.238(8) .
C8 O4 1.261(8) .
C9 N2 1.303(11) .
C9 N1 1.355(10) .
C10 N1 1.306(9) .
C10 N3 1.325(8) .
C11 N3 1.466(9) .
C11 C12 1.516(9) .
C12 C13 1.385(10) .
C12 C18 1.387(9) .
C13 C15 1.404(10) .
C13 C14 1.496(9) .
C15 C16 1.394(9) .
C15 C21 1.518(10) .
C16 C17 1.404(9) .
C16 C20 1.510(10) .
C17 C18 1.405(9) .
C17 C24 1.498(9) .
C18 C19 1.520(9) .
C21 N6 1.480(9) .
C22 N5 1.322(10) .
C22 N4 1.348(9) .
C23 N6 1.292(9) .
C23 N4 1.316(9) .
C24 N7 1.456(8) .
C25 N9 1.300(9) .
C25 N7 1.332(9) .
C26 N8 1.334(11) .
C26 N9 1.335(11) .
N2 N3 1.346(9) .
N4 Cd1 2.342(6) 3
N5 N6 1.356(8) .
N7 N8 1.358(8) .
N9 Cd1 2.306(6) 6
O3 Cd1 2.570(5) 4_646
O4 Cd1 2.367(5) 4_646
O4W O4W 1.70(3) 7_756
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
O2W H2A O2 0.88(2) 1.99(3) 2.857(8) 170(10)
O3W H3A O4 0.87(2) 2.10(12) 2.807(10) 137(16)
