#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:53:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180018 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031239.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_7031239
loop_
_publ_author_name
'Wang, Xiu-Li'
'Luan, Jian'
'Lin, Hong-Yan'
'Le, Mao'
'Liu, Guo-Cheng'
_publ_section_title
;
 The various architectures and properties of a series of coordination
 polymers tuned by the central metals.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8072
_journal_page_last               8082
_journal_paper_doi               10.1039/c4dt00064a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C26 H26 Cd N4 O7'
_chemical_formula_weight         618.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.5120(10)
_cell_angle_beta                 81.0530(10)
_cell_angle_gamma                73.3020(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8559(4)
_cell_length_b                   11.5298(6)
_cell_length_c                   16.1232(8)
_cell_measurement_reflns_used    6687
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.85
_cell_volume                     1376.12(12)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0086
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0211
_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)+(0.0240P)²+1.0578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                5870
_reflns_number_total             6293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00064a2.cif
_cod_data_source_block           lj-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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_database_code               7031239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.836235(17) 0.058253(11) 0.349349(7) 0.02454(4) Uani 1 1 d .
N1 N 0.8037(2) -0.11574(13) 0.43273(9) 0.0280(3) Uani 1 1 d .
O1 O 0.7649(3) 0.26022(15) 0.36700(11) 0.0546(4) Uani 1 1 d .
C1 C 0.8868(3) -0.22686(18) 0.40838(12) 0.0376(4) Uani 1 1 d .
H1A H 0.9501 -0.2334 0.3546 0.045 Uiso 1 1 calc R
O1W O 1.13347(18) -0.01292(13) 0.36722(9) 0.0377(3) Uani 1 1 d .
H1WA H 1.1589 -0.0608 0.4110 0.045 Uiso 1 1 d R
H1WB H 1.2048 -0.0483 0.3271 0.045 Uiso 1 1 d R
N2 N 0.6264(2) -0.83951(15) 0.74630(12) 0.0404(4) Uani 1 1 d .
O2 O 0.7319(2) 0.17257(13) 0.49449(12) 0.0545(4) Uani 1 1 d .
C2 C 0.8829(3) -0.33205(18) 0.45942(13) 0.0428(5) Uani 1 1 d .
H2A H 0.9397 -0.4077 0.4398 0.051 Uiso 1 1 calc R
O3 O 0.90507(19) -0.07494(13) 0.22887(8) 0.0345(3) Uani 1 1 d .
N3 N 0.6589(2) -0.26304(13) 0.71619(9) 0.0263(3) Uani 1 1 d .
H3B H 0.7436 -0.3283 0.7076 0.032 Uiso 1 1 calc R
C3 C 0.7931(3) -0.32333(17) 0.54021(12) 0.0352(4) Uani 1 1 d .
H3A H 0.7918 -0.3929 0.5764 0.042 Uiso 1 1 calc R
N4 N 0.5514(2) -0.44646(13) 0.83756(10) 0.0301(3) Uani 1 1 d .
H4A H 0.4425 -0.4286 0.8268 0.036 Uiso 1 1 calc R
C4 C 0.7053(2) -0.20915(15) 0.56619(11) 0.0248(3) Uani 1 1 d .
O4 O 0.9013(2) 0.11749(13) 0.20869(8) 0.0370(3) Uani 1 1 d .
O5 O 0.47146(17) -0.09428(12) 0.65883(8) 0.0318(3) Uani 1 1 d .
C5 C 0.7119(2) -0.10798(15) 0.50991(10) 0.0246(3) Uani 1 1 d .
H5A H 0.6496 -0.0314 0.5267 0.029 Uiso 1 1 calc R
C6 C 0.6019(2) -0.18579(15) 0.65134(11) 0.0242(3) Uani 1 1 d .
O6 O 0.8123(2) -0.59204(15) 0.84108(14) 0.0628(5) Uani 1 1 d .
C7 C 0.5778(2) -0.23731(15) 0.80250(10) 0.0247(3) Uani 1 1 d .
H7A H 0.4479 -0.2052 0.8027 0.030 Uiso 1 1 calc R
C8 C 0.6491(3) -0.14106(17) 0.83164(12) 0.0320(4) Uani 1 1 d .
H8A H 0.7776 -0.1720 0.8321 0.038 Uiso 1 1 calc R
H8B H 0.6267 -0.0690 0.7921 0.038 Uiso 1 1 calc R
C9 C 0.5609(3) -0.10717(18) 0.91909(13) 0.0390(4) Uani 1 1 d .
H9A H 0.4338 -0.0695 0.9176 0.047 Uiso 1 1 calc R
H9B H 0.6123 -0.0487 0.9367 0.047 Uiso 1 1 calc R
C10 C 0.5872(4) -0.2191(2) 0.98214(13) 0.0463(5) Uani 1 1 d .
H10A H 0.5199 -0.1968 1.0362 0.056 Uiso 1 1 calc R
H10B H 0.7129 -0.2495 0.9898 0.056 Uiso 1 1 calc R
C11 C 0.5256(3) -0.31931(19) 0.95244(12) 0.0394(5) Uani 1 1 d .
H11A H 0.3967 -0.2929 0.9526 0.047 Uiso 1 1 calc R
H11B H 0.5538 -0.3915 0.9916 0.047 Uiso 1 1 calc R
C12 C 0.6148(2) -0.35136(15) 0.86371(11) 0.0273(3) Uani 1 1 d .
H12A H 0.7444 -0.3819 0.8649 0.033 Uiso 1 1 calc R
C13 C 0.6534(3) -0.55924(17) 0.82951(13) 0.0330(4) Uani 1 1 d .
C14 C 0.5691(3) -0.64834(15) 0.80383(11) 0.0289(4) Uani 1 1 d .
C15 C 0.3860(3) -0.63394(17) 0.80955(14) 0.0372(4) Uani 1 1 d .
H15A H 0.3047 -0.5652 0.8308 0.045 Uiso 1 1 calc R
C16 C 0.3266(3) -0.72330(19) 0.78327(15) 0.0410(5) Uani 1 1 d .
H16A H 0.2047 -0.7161 0.7871 0.049 Uiso 1 1 calc R
C17 C 0.4504(3) -0.82278(18) 0.75147(14) 0.0404(5) Uani 1 1 d .
H17A H 0.4093 -0.8815 0.7326 0.048 Uiso 1 1 calc R
C18 C 0.6834(3) -0.75381(17) 0.77315(13) 0.0337(4) Uani 1 1 d .
H18A H 0.8061 -0.7656 0.7711 0.040 Uiso 1 1 calc R
C19 C 0.9217(2) 0.01588(17) 0.18081(10) 0.0261(3) Uani 1 1 d .
C20 C 0.9645(2) 0.00713(16) 0.08696(10) 0.0241(3) Uani 1 1 d .
C21 C 0.9816(3) 0.10740(18) 0.03258(12) 0.0385(5) Uani 1 1 d .
H21A H 0.9695 0.1806 0.0543 0.046 Uiso 1 1 calc R
C22 C 1.0167(3) 0.10035(18) -0.05401(12) 0.0373(4) Uani 1 1 d .
H22A H 1.0274 0.1687 -0.0898 0.045 Uiso 1 1 calc R
C23 C 0.7095(3) 0.26432(17) 0.44441(14) 0.0358(4) Uani 1 1 d .
C24 C 0.6044(3) 0.38717(16) 0.47349(12) 0.0288(4) Uani 1 1 d .
C25 C 0.5489(3) 0.48613(18) 0.41546(12) 0.0380(5) Uani 1 1 d .
H25A H 0.5808 0.4773 0.3581 0.046 Uiso 1 1 calc R
C26 C 0.4468(3) 0.59773(17) 0.44157(12) 0.0385(5) Uani 1 1 d .
H26A H 0.4124 0.6631 0.4017 0.046 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
O1 Cd1 O1W 104.50(6) . .
O1 Cd1 O4 85.10(5) . .
O1W Cd1 O4 92.33(5) . .
O1 Cd1 N1 135.79(6) . .
O1W Cd1 N1 85.59(5) . .
O4 Cd1 N1 138.21(5) . .
O1 Cd1 O5 84.87(6) . 2_656
O1W Cd1 O5 169.23(5) . 2_656
O4 Cd1 O5 93.80(5) . 2_656
N1 Cd1 O5 83.93(5) . 2_656
O1 Cd1 O3 137.90(5) . .
O1W Cd1 O3 87.29(5) . .
O4 Cd1 O3 53.71(4) . .
N1 Cd1 O3 84.51(5) . .
O5 Cd1 O3 89.21(5) 2_656 .
C5 N1 C1 117.75(15) . .
C5 N1 Cd1 120.54(11) . .
C1 N1 Cd1 121.51(12) . .
C23 O1 Cd1 103.36(13) . .
N1 C1 C2 122.95(17) . .
C17 N2 C18 117.64(17) . .
C1 C2 C3 119.02(18) . .
C19 O3 Cd1 87.42(10) . .
C6 N3 C7 120.17(14) . .
C2 C3 C4 118.77(17) . .
C13 N4 C12 123.31(16) . .
C3 C4 C5 118.46(16) . .
C3 C4 C6 124.69(16) . .
C5 C4 C6 116.85(15) . .
C19 O4 Cd1 97.37(11) . .
C6 O5 Cd1 133.24(12) . 2_656
N1 C5 C4 122.99(16) . .
O5 C6 N3 123.12(16) . .
O5 C6 C4 119.41(15) . .
N3 C6 C4 117.44(15) . .
N3 C7 C12 111.75(14) . .
N3 C7 C8 109.89(14) . .
C12 C7 C8 109.62(14) . .
C9 C8 C7 111.45(15) . .
C8 C9 C10 110.72(17) . .
C9 C10 C11 111.46(18) . .
C10 C11 C12 112.23(17) . .
N4 C12 C7 111.49(14) . .
N4 C12 C11 110.47(15) . .
C7 C12 C11 109.45(15) . .
O6 C13 N4 122.82(18) . .
O6 C13 C14 119.67(17) . .
N4 C13 C14 117.50(17) . .
C18 C14 C15 117.71(17) . .
C18 C14 C13 117.22(17) . .
C15 C14 C13 125.07(17) . .
C16 C15 C14 119.01(18) . .
C17 C16 C15 118.9(2) . .
N2 C17 C16 123.28(19) . .
N2 C18 C14 123.41(19) . .
O3 C19 O4 121.50(15) . .
O3 C19 C20 120.06(16) . .
O4 C19 C20 118.43(16) . .
C22 C20 C21 118.86(16) 2_755 .
C22 C20 C19 120.29(16) 2_755 .
C21 C20 C19 120.83(16) . .
C20 C21 C22 120.95(17) . .
C20 C22 C21 120.19(17) 2_755 .
O2 C23 O1 122.30(18) . .
O2 C23 C24 120.62(19) . .
O1 C23 C24 117.00(18) . .
C26 C24 C25 118.32(16) 2_666 .
C26 C24 C23 120.84(17) 2_666 .
C25 C24 C23 120.75(17) . .
C26 C25 C24 121.08(18) . .
C24 C26 C25 120.59(18) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2784(16) .
Cd1 O1W 2.2925(14) .
Cd1 O4 2.3037(13) .
Cd1 N1 2.3200(15) .
Cd1 O5 2.3538(13) 2_656
Cd1 O3 2.5293(13) .
N1 C5 1.338(2) .
N1 C1 1.339(2) .
O1 C23 1.259(3) .
C1 C2 1.379(3) .
N2 C17 1.330(3) .
N2 C18 1.338(3) .
O2 C23 1.231(3) .
C2 C3 1.383(3) .
O3 C19 1.245(2) .
N3 C6 1.327(2) .
N3 C7 1.468(2) .
C3 C4 1.384(2) .
N4 C13 1.327(2) .
N4 C12 1.458(2) .
C4 C5 1.390(2) .
C4 C6 1.497(2) .
O4 C19 1.268(2) .
O5 C6 1.245(2) .
O5 Cd1 2.3539(13) 2_656
O6 C13 1.232(3) .
C7 C12 1.523(2) .
C7 C8 1.530(2) .
C8 C9 1.518(3) .
C9 C10 1.520(3) .
C10 C11 1.528(3) .
C11 C12 1.533(3) .
C13 C14 1.500(3) .
C14 C18 1.386(3) .
C14 C15 1.390(3) .
C15 C16 1.382(3) .
C16 C17 1.372(3) .
C19 C20 1.508(2) .
C20 C22 1.372(3) 2_755
C20 C21 1.383(3) .
C21 C22 1.389(3) .
C22 C20 1.372(3) 2_755
C23 C24 1.513(2) .
C24 C26 1.385(3) 2_666
C24 C25 1.389(3) .
C25 C26 1.385(3) .
C26 C24 1.385(3) 2_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 179 50 ' '
