#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/29/4502950.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_4502950
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Effect of Carboxylate Coligands with Different Rigidity on Supramolecular
 Architectures Based on One Rigid Didentate Linear Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              403
_journal_paper_doi               10.1021/cg2012638
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C26 H32 Cd N2 O6'
_chemical_formula_sum            'C26 H32 Cd N2 O6'
_chemical_formula_weight         580.94
_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                100.836(3)
_cell_angle_beta                 95.330(3)
_cell_angle_gamma                111.089(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9897(18)
_cell_length_b                   12.395(3)
_cell_length_c                   12.752(3)
_cell_measurement_reflns_used    3769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.43
_cell_volume                     1282.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6249
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.777
_refine_diff_density_min         -2.315
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0540
_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)+(0.0424P)²+9.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                3565
_reflns_number_total             4330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2012638_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1281.9(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4502950
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
C1 C 0.2967(10) 0.2945(7) 0.7368(6) 0.052 Uani 1 1 d .
H1 H 0.3712 0.2591 0.7440 0.063 Uiso 1 1 calc R
C2 C 0.2960(9) 0.3821(6) 0.8223(6) 0.0386(17) Uani 1 1 d .
H2 H 0.3698 0.4029 0.8860 0.046 Uiso 1 1 calc R
C3 C 0.1933(8) 0.4382(6) 0.8170(5) 0.0308(14) Uani 1 1 d .
C4 C 0.0836(10) 0.4038(7) 0.7199(6) 0.0422(18) Uani 1 1 d .
H4 H 0.0095 0.4390 0.7095 0.051 Uiso 1 1 calc R
C5 C 0.0918(10) 0.3128(7) 0.6388(6) 0.0413(17) Uani 1 1 d U
H5 H 0.0173 0.2881 0.5749 0.050 Uiso 1 1 calc R
C6 C 0.1958(9) 0.5324(6) 0.9092(6) 0.0358(16) Uani 1 1 d .
C7 C 0.2351(10) 0.5281(7) 1.0157(6) 0.0454(19) Uani 1 1 d .
H7 H 0.2594 0.4648 1.0296 0.055 Uiso 1 1 calc R
C8 C 0.2389(10) 0.6163(7) 1.1013(6) 0.0445(19) Uani 1 1 d .
H8 H 0.2693 0.6130 1.1720 0.053 Uiso 1 1 calc R
C9 C 0.1975(8) 0.7109(6) 1.0831(5) 0.0323(15) Uani 1 1 d .
C10 C 0.1561(11) 0.7128(7) 0.9769(6) 0.048(2) Uani 1 1 d .
H10 H 0.1291 0.7750 0.9625 0.058 Uiso 1 1 calc R
C11 C 0.1535(9) 0.6253(7) 0.8911(6) 0.0401(17) Uani 1 1 d .
H11 H 0.1232 0.6287 0.8204 0.048 Uiso 1 1 calc R
C12 C 0.2024(8) 0.8062(6) 1.1755(6) 0.0345(15) Uani 1 1 d .
C13 C 0.3016(9) 0.8291(7) 1.2777(6) 0.0457(19) Uani 1 1 d .
H13 H 0.3645 0.7856 1.2890 0.055 Uiso 1 1 calc R
C14 C 0.2995(10) 0.9193(7) 1.3593(6) 0.0489(19) Uani 1 1 d U
H14 H 0.3630 0.9343 1.4263 0.059 Uiso 1 1 calc R
C15 C 0.1244(11) 0.9631(8) 1.2534(6) 0.056 Uani 1 1 d .
H15 H 0.0643 1.0089 1.2436 0.067 Uiso 1 1 calc R
C16 C 0.1167(9) 0.8740(7) 1.1673(6) 0.0422(18) Uani 1 1 d .
H16 H 0.0503 0.8607 1.1019 0.051 Uiso 1 1 calc R
C17 C 0.2124(9) -0.0298(7) 0.6262(6) 0.0414(18) Uani 1 1 d .
C18 C 0.2203(15) -0.1086(8) 0.6989(7) 0.070(3) Uani 1 1 d .
H18A H 0.2621 -0.1653 0.6635 0.084 Uiso 1 1 calc R
H18B H 0.1111 -0.1533 0.7084 0.084 Uiso 1 1 calc R
C19 C 0.3238(12) -0.0454(9) 0.8097(7) 0.057(2) Uani 1 1 d .
H19A H 0.3321 -0.1048 0.8472 0.068 Uiso 1 1 calc R
H19B H 0.4320 0.0017 0.8003 0.068 Uiso 1 1 calc R
C20 C 0.2623(12) 0.0341(9) 0.8795(7) 0.060(2) Uani 1 1 d .
H20A H 0.1533 -0.0134 0.8873 0.072 Uiso 1 1 calc R
H20B H 0.2546 0.0931 0.8415 0.072 Uiso 1 1 calc R
C21 C 0.3587(14) 0.0982(10) 0.9906(7) 0.073(3) Uani 1 1 d .
H21A H 0.3515 0.0396 1.0329 0.088 Uiso 1 1 calc R
H21B H 0.4713 0.1353 0.9839 0.088 Uiso 1 1 calc R
C22 C 0.3106(15) 0.1915(10) 1.0530(7) 0.077(3) Uani 1 1 d .
H22A H 0.1963 0.1560 1.0564 0.092 Uiso 1 1 calc R
H22B H 0.3250 0.2534 1.0138 0.092 Uiso 1 1 calc R
C23 C 0.4044(12) 0.2484(10) 1.1676(7) 0.066(3) Uani 1 1 d .
H23A H 0.5193 0.2739 1.1656 0.079 Uiso 1 1 calc R
H23B H 0.3773 0.1892 1.2103 0.079 Uiso 1 1 calc R
C24 C 0.3702(13) 0.3549(9) 1.2233(7) 0.064(3) Uani 1 1 d .
H24A H 0.2541 0.3328 1.2161 0.077 Uiso 1 1 calc R
H24B H 0.4127 0.4192 1.1873 0.077 Uiso 1 1 calc R
C25 C 0.4459(12) 0.3989(8) 1.3434(7) 0.058(2) Uani 1 1 d .
H25A H 0.5613 0.4170 1.3513 0.070 Uiso 1 1 calc R
H25B H 0.4311 0.4715 1.3738 0.070 Uiso 1 1 calc R
C26 C 0.3694(10) 0.3061(7) 1.4046(6) 0.0426(18) Uani 1 1 d .
Cd1 Cd 0.20116(6) 0.12409(5) 0.49509(4) 0.03532(19) Uani 1 1 d .
N1 N 0.1910(7) 0.2604(5) 0.6436(5) 0.0353(13) Uani 1 1 d U
N2 N 0.2149(8) 0.9859(5) 1.3500(5) 0.0404(14) Uani 1 1 d U
O1 O 0.3347(7) 0.0577(5) 0.6216(4) 0.0480(13) Uani 1 1 d .
O2 O 0.0791(7) -0.0507(5) 0.5680(4) 0.0490(13) Uani 1 1 d .
O3 O 0.4553(7) 0.2734(5) 1.4644(5) 0.0523(14) Uani 1 1 d .
O4 O 0.2191(7) 0.2600(5) 1.3919(4) 0.0491(14) Uani 1 1 d .
O5 O 0.7951(8) 0.3668(7) 0.5012(7) 0.088(3) Uani 1 1 d .
H5D H 0.6958 0.3263 0.5004 0.105 Uiso 1 1 d R
H5C H 0.8373 0.3220 0.4681 0.132 Uiso 1 1 d R
O6 O 0.0422(9) 0.4037(6) 0.3736(5) 0.0708(19) Uani 1 1 d .
H6D H 0.0707 0.3524 0.3959 0.085 Uiso 1 1 d R
H6A H 0.1219 0.4526 0.3539 0.106 Uiso 1 1 d 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 120.7(9) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C3 C2 C1 122.9(7) . .
C3 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
C2 C3 C4 116.7(6) . .
C2 C3 C6 121.9(6) . .
C4 C3 C6 121.3(6) . .
C3 C4 C5 116.1(7) . .
C3 C4 H4 121.9 . .
C5 C4 H4 121.9 . .
N1 C5 C4 127.0(7) . .
N1 C5 H5 116.5 . .
C4 C5 H5 116.5 . .
C7 C6 C11 118.0(6) . .
C7 C6 C3 121.2(7) . .
C11 C6 C3 120.8(6) . .
C8 C7 C6 121.1(7) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 120.8(7) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 117.3(7) . .
C10 C9 C12 121.9(7) . .
C8 C9 C12 120.8(6) . .
C9 C10 C11 122.0(8) . .
C9 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C10 C11 C6 120.7(7) . .
C10 C11 H11 119.7 . .
C6 C11 H11 119.7 . .
C16 C12 C13 117.2(6) . .
C16 C12 C9 122.5(6) . .
C13 C12 C9 120.3(6) . .
C14 C13 C12 116.7(7) . .
C14 C13 H13 121.7 . .
C12 C13 H13 121.7 . .
N2 C14 C13 125.5(7) . .
N2 C14 H14 117.2 . .
C13 C14 H14 117.2 . .
N2 C15 C16 122.4(9) . .
N2 C15 H15 118.8 . .
C16 C15 H15 118.8 . .
C12 C16 C15 121.7(7) . .
C12 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
O1 C17 O2 119.0(8) . .
O1 C17 C18 121.6(8) . .
O2 C17 C18 119.4(8) . .
C17 C18 C19 115.1(7) . .
C17 C18 H18A 108.5 . .
C19 C18 H18A 108.5 . .
C17 C18 H18B 108.5 . .
C19 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C20 C19 C18 114.7(9) . .
C20 C19 H19A 108.6 . .
C18 C19 H19A 108.6 . .
C20 C19 H19B 108.6 . .
C18 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
C19 C20 C21 117.2(9) . .
C19 C20 H20A 108.0 . .
C21 C20 H20A 108.0 . .
C19 C20 H20B 108.0 . .
C21 C20 H20B 108.0 . .
H20A C20 H20B 107.2 . .
C22 C21 C20 116.6(10) . .
C22 C21 H21A 108.2 . .
C20 C21 H21A 108.2 . .
C22 C21 H21B 108.2 . .
C20 C21 H21B 108.2 . .
H21A C21 H21B 107.3 . .
C21 C22 C23 114.6(10) . .
C21 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C22 C23 C24 113.3(10) . .
C22 C23 H23A 108.9 . .
C24 C23 H23A 108.9 . .
C22 C23 H23B 108.9 . .
C24 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C23 C24 C25 112.3(9) . .
C23 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
C23 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C26 C25 C24 110.8(7) . .
C26 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
O4 C26 O3 120.7(7) . .
O4 C26 C25 118.5(8) . .
O3 C26 C25 120.7(8) . .
O4 C26 Cd1 55.9(4) . 1_556
O3 C26 Cd1 64.8(4) . 1_556
C25 C26 Cd1 173.2(6) . 1_556
O4 Cd1 N2 92.2(2) 1_554 1_544
O4 Cd1 N1 89.2(2) 1_554 .
N2 Cd1 N1 178.4(2) 1_544 .
O4 Cd1 O2 85.4(2) 1_554 2_556
N2 Cd1 O2 87.6(2) 1_544 2_556
N1 Cd1 O2 93.3(2) . 2_556
O4 Cd1 O1 147.8(2) 1_554 .
N2 Cd1 O1 92.4(2) 1_544 .
N1 Cd1 O1 86.0(2) . .
O2 Cd1 O1 126.61(19) 2_556 .
O4 Cd1 O2 158.6(2) 1_554 .
N2 Cd1 O2 83.7(2) 1_544 .
N1 Cd1 O2 95.3(2) . .
O2 Cd1 O2 73.5(2) 2_556 .
O1 Cd1 O2 53.50(18) . .
O4 Cd1 O3 53.8(2) 1_554 1_554
N2 Cd1 O3 89.2(2) 1_544 1_554
N1 Cd1 O3 90.9(2) . 1_554
O2 Cd1 O3 138.9(2) 2_556 1_554
O1 Cd1 O3 94.47(19) . 1_554
O2 Cd1 O3 146.62(19) . 1_554
O4 Cd1 C26 26.7(2) 1_554 1_554
N2 Cd1 C26 90.2(2) 1_544 1_554
N1 Cd1 C26 90.6(2) . 1_554
O2 Cd1 C26 111.9(2) 2_556 1_554
O1 Cd1 C26 121.5(2) . 1_554
O2 Cd1 C26 171.8(2) . 1_554
O3 Cd1 C26 27.1(2) 1_554 1_554
C5 N1 C1 116.5(7) . .
C5 N1 Cd1 121.9(5) . .
C1 N1 Cd1 121.4(5) . .
C14 N2 C15 116.4(7) . .
C14 N2 Cd1 123.2(5) . 1_566
C15 N2 Cd1 120.2(6) . 1_566
C17 O1 Cd1 95.9(5) . .
C17 O2 Cd1 160.5(5) . 2_556
C17 O2 Cd1 91.5(5) . .
Cd1 O2 Cd1 106.5(2) 2_556 .
C26 O3 Cd1 88.1(5) . 1_556
C26 O4 Cd1 97.4(5) . 1_556
H5D O5 H5C 109.5 . .
H6D O6 H6A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(10) .
C1 C2 1.389(10) .
C1 H1 0.9300 .
C2 C3 1.345(9) .
C2 H2 0.9300 .
C3 C4 1.400(10) .
C3 C6 1.485(9) .
C4 C5 1.407(10) .
C4 H4 0.9300 .
C5 N1 1.281(9) .
C5 H5 0.9300 .
C6 C7 1.386(11) .
C6 C11 1.386(10) .
C7 C8 1.381(10) .
C7 H7 0.9300 .
C8 C9 1.402(10) .
C8 H8 0.9300 .
C9 C10 1.378(11) .
C9 C12 1.489(9) .
C10 C11 1.380(10) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C16 1.340(10) .
C12 C13 1.427(10) .
C13 C14 1.383(10) .
C13 H13 0.9300 .
C14 N2 1.321(10) .
C14 H14 0.9300 .
C15 N2 1.333(11) .
C15 C16 1.380(10) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O1 1.251(9) .
C17 O2 1.262(9) .
C17 C18 1.481(13) .
C18 C19 1.514(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.491(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.498(12) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.495(16) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.517(12) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.523(15) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.527(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.508(11) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O4 1.244(10) .
C26 O3 1.254(10) .
C26 Cd1 2.749(8) 1_556
Cd1 O4 2.296(6) 1_554
Cd1 N2 2.318(6) 1_544
Cd1 N1 2.322(5) .
Cd1 O2 2.350(6) 2_556
Cd1 O1 2.361(6) .
Cd1 O2 2.449(6) .
Cd1 O3 2.489(6) 1_554
Cd1 C26 2.749(8) 1_554
N2 Cd1 2.318(6) 1_566
O2 Cd1 2.350(5) 2_556
O3 Cd1 2.489(6) 1_556
O4 Cd1 2.296(6) 1_556
O5 H5D 0.8500 .
O5 H5C 0.8501 .
O6 H6D 0.8501 .
O6 H6A 0.8500 .
