#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:48:38 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/03/7700325.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_7700325
loop_
_publ_author_name
'Dutta, Basudeb'
'Dey, Arka'
'Sinha, Chittaranjan'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Tuning of the para-position of pyridyl ligands impacts the electrical
 properties of a series of Cd(ii) ladder polymers.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11259
_journal_page_last               11267
_journal_paper_doi               10.1039/c9dt01846h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C22 H18 Cd N3 O11'
_chemical_formula_weight         612.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-27 deposited with the CCDC.    2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                89.741(4)
_cell_angle_beta                 84.003(4)
_cell_angle_gamma                69.226(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6232(10)
_cell_length_b                   9.9666(13)
_cell_length_c                   16.928(2)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.46
_cell_volume                     1195.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27309
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    0.981
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       needle
_exptl_crystal_F_000             614.0
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.099
_refine_diff_density_max         4.102
_refine_diff_density_min         -4.100
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+59.9715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3090
_refine_ls_wR_factor_ref         0.3090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3999
_reflns_number_total             4024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01846h2.cif
_cod_data_source_block           bdcd_a
_cod_depositor_comments
'Adding full bibliography for 7700324--7700326.cif.'
_cod_database_code               7700325
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.98475(15) 0.20590(11) 0.53019(6) 0.0248(4) Uani 1 1 d . .
O5 O 0.7612(16) 0.4636(11) 0.5247(6) 0.036(3) Uani 1 1 d . .
O3 O 0.2052(16) 0.9230(12) 0.5126(7) 0.037(3) Uani 1 1 d . .
O6 O 0.7473(16) 0.3307(12) 0.6281(7) 0.041(3) Uani 1 1 d . .
O4 O 0.1060(19) 1.0532(12) 0.6249(7) 0.049(3) Uani 1 1 d . .
C15 C 0.301(2) 0.8101(14) 0.6326(9) 0.028(3) Uani 1 1 d . .
C16 C 0.252(2) 0.8088(16) 0.7139(8) 0.031(3) Uani 1 1 d . .
H16 H 0.163502 0.889494 0.740915 0.038 Uiso 1 1 calc R U
C18 C 0.335(2) 0.6880(18) 0.7529(9) 0.035(3) Uani 1 1 d . .
C17 C 0.477(2) 0.5664(17) 0.7152(9) 0.032(3) Uani 1 1 d . .
H17 H 0.532121 0.484571 0.743465 0.038 Uiso 1 1 calc R U
O1 O 0.153(2) 0.7835(18) 0.8694(8) 0.072(5) Uani 1 1 d . .
C5 C 1.017(2) 0.3498(18) 0.3650(9) 0.036(4) Uani 1 1 d . .
H5 H 0.927270 0.427547 0.393854 0.043 Uiso 1 1 calc R U
C14 C 0.4557(19) 0.6856(14) 0.5938(8) 0.022(3) Uani 1 1 d . U
C12 C 0.691(2) 0.4484(16) 0.5938(9) 0.032(3) Uani 1 1 d . .
C19 C 0.199(2) 0.9377(16) 0.5871(9) 0.030(3) Uani 1 1 d . .
C4 C 1.079(2) 0.3690(17) 0.2845(9) 0.038(4) Uani 1 1 d . .
H4 H 1.027824 0.457340 0.261491 0.045 Uiso 1 1 calc R U
C1 C 1.230(2) 0.117(2) 0.3615(10) 0.042(4) Uani 1 1 d . .
H1 H 1.289847 0.034621 0.388068 0.051 Uiso 1 1 calc R U
N1 N 0.269(2) 0.6778(18) 0.8372(9) 0.050(4) Uani 1 1 d . .
C13 C 0.534(2) 0.5715(17) 0.6348(8) 0.029(3) Uani 1 1 d . .
C2 C 1.294(3) 0.1302(19) 0.2797(10) 0.044(4) Uani 1 1 d . .
H2 H 1.388701 0.052745 0.252752 0.052 Uiso 1 1 calc R U
O2 O 0.337(3) 0.5639(18) 0.8687(9) 0.088(6) Uani 1 1 d . .
C3 C 1.216(3) 0.2554(19) 0.2409(10) 0.040(4) Uani 1 1 d . .
C9 C 1.397(4) 0.302(3) -0.0026(13) 0.079(8) Uani 1 1 d . .
H9 H 1.440778 0.314777 -0.054494 0.095 Uiso 1 1 calc R U
C6 C 1.284(3) 0.271(2) 0.1555(10) 0.046(4) Uani 1 1 d . .
C7 C 1.423(4) 0.165(2) 0.1149(12) 0.065(6) Uani 1 1 d . .
H7 H 1.483614 0.080838 0.140467 0.078 Uiso 1 1 calc R U
C11 C 1.190(4) 0.396(3) 0.1158(13) 0.077(7) Uani 1 1 d . .
H11 H 1.086986 0.468093 0.142530 0.092 Uiso 1 1 calc R U
C8 C 1.480(4) 0.177(3) 0.0340(13) 0.082(8) Uani 1 1 d . .
H8 H 1.572536 0.099921 0.005887 0.098 Uiso 1 1 calc R U
C10 C 1.246(5) 0.411(3) 0.0394(14) 0.098(10) Uani 1 1 d . .
H10 H 1.184661 0.495625 0.014237 0.118 Uiso 1 1 calc R U
N3 N 0.009(3) 0.817(2) 0.1548(11) 0.070(5) Uani 1 1 d . .
O12 O -0.284(4) 0.802(3) 0.1887(12) 0.135(10) Uani 1 1 d . .
C20 C -0.127(5) 0.796(4) 0.2059(16) 0.093(10) Uani 1 1 d . .
H20 H -0.100827 0.774118 0.257905 0.112 Uiso 1 1 calc R U
C21 C -0.023(6) 0.844(4) 0.0729(16) 0.114(12) Uani 1 1 d . .
H21A H -0.156578 0.878694 0.068710 0.170 Uiso 1 1 calc R U
H21B H 0.036384 0.755998 0.041620 0.170 Uiso 1 1 calc R U
H21C H 0.028636 0.913940 0.053693 0.170 Uiso 1 1 calc R U
C22 C 0.180(4) 0.830(5) 0.184(2) 0.127(15) Uani 1 1 d . .
H22A H 0.188853 0.920947 0.169234 0.190 Uiso 1 1 calc R U
H22B H 0.290351 0.753854 0.160750 0.190 Uiso 1 1 calc R U
H22C H 0.170945 0.824552 0.240809 0.190 Uiso 1 1 calc R U
N4' N 1.082(2) 0.2247(15) 0.3999(8) 0.038(3) Uani 1 1 d . U
O14 O 1.202(2) 0.3051(16) 0.5602(10) 0.067(4) Uani 1 1 d . .
O1W O 0.545(2) 0.7816(19) 0.3352(11) 0.074(5) Uani 1 1 d . .
O2W O 0.490(3) 0.917(3) 0.4703(14) 0.124(9) Uani 1 1 d . .
O3O O 0.513(4) 0.687(4) 0.4687(14) 0.148(12) Uani 1 1 d . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O4 Cd1 N4' 133.8(5) 1_645 .
O4 Cd1 O14 83.3(5) 1_645 .
N4' Cd1 O14 86.5(5) . .
O4 Cd1 O6 86.4(4) 1_645 .
N4' Cd1 O6 139.6(4) . .
O14 Cd1 O6 96.7(6) . .
O4 Cd1 O3 95.3(4) 1_645 2_666
N4' Cd1 O3 88.6(4) . 2_666
O14 Cd1 O3 171.8(5) . 2_666
O6 Cd1 O3 91.2(4) . 2_666
O4 Cd1 O5 136.8(4) 1_645 .
N4' Cd1 O5 86.6(4) . .
O14 Cd1 O5 85.3(5) . .
O6 Cd1 O5 53.8(4) . .
O3 Cd1 O5 101.0(4) 2_666 .
C12 O5 Cd1 86.9(9) . .
C19 O3 Cd1 114.8(10) . 2_666
C12 O6 Cd1 97.3(9) . .
C19 O4 Cd1 103.9(10) . 1_465
C16 C15 C14 118.7(13) . .
C16 C15 C19 119.6(13) . .
C14 C15 C19 121.7(13) . .
C18 C16 C15 118.7(14) . .
C18 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C16 C18 C17 122.5(14) . .
C16 C18 N1 119.7(14) . .
C17 C18 N1 117.7(14) . .
C13 C17 C18 118.4(14) . .
C13 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
N4' C5 C4 122.4(15) . .
N4' C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C13 C14 C15 119.9(13) . .
O6 C12 O5 121.8(14) . .
O6 C12 C13 119.0(13) . .
O5 C12 C13 119.2(13) . .
O4 C19 O3 123.0(14) . .
O4 C19 C15 118.4(14) . .
O3 C19 C15 118.6(13) . .
C3 C4 C5 119.8(15) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N4' C1 C2 120.5(16) . .
N4' C1 H1 119.7 . .
C2 C1 H1 119.7 . .
O1 N1 O2 125.1(16) . .
O1 N1 C18 117.1(15) . .
O2 N1 C18 117.8(16) . .
C14 C13 C17 121.4(14) . .
C14 C13 C12 118.4(13) . .
C17 C13 C12 120.1(13) . .
C3 C2 C1 120.8(16) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 117.2(15) . .
C2 C3 C6 121.5(16) . .
C4 C3 C6 121.3(16) . .
C8 C9 C10 119(2) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C7 C6 C11 118.9(18) . .
C7 C6 C3 121.3(18) . .
C11 C6 C3 119.7(18) . .
C6 C7 C8 121(2) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C10 C11 C6 121(2) . .
C10 C11 H11 119.7 . .
C6 C11 H11 119.7 . .
C9 C8 C7 120(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C11 C10 C9 121(2) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C20 N3 C21 119(3) . .
C20 N3 C22 121(2) . .
C21 N3 C22 120(2) . .
O12 C20 N3 125(3) . .
O12 C20 H20 117.5 . .
N3 C20 H20 117.5 . .
N3 C21 H21A 109.5 . .
N3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C5 N4' C1 118.6(14) . .
C5 N4' Cd1 120.1(11) . .
C1 N4' Cd1 120.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.243(12) 1_645
Cd1 N4' 2.281(14) .
Cd1 O14 2.304(14) .
Cd1 O6 2.316(11) .
Cd1 O3 2.412(11) 2_666
Cd1 O5 2.537(10) .
O5 C12 1.266(19) .
O3 C19 1.265(19) .
O6 C12 1.258(18) .
O4 C19 1.254(19) .
C15 C16 1.39(2) .
C15 C14 1.472(19) .
C15 C19 1.493(19) .
C16 C18 1.35(2) .
C16 H16 0.9300 .
C18 C17 1.41(2) .
C18 N1 1.48(2) .
C17 C13 1.39(2) .
C17 H17 0.9300 .
O1 N1 1.19(2) .
C5 N4' 1.33(2) .
C5 C4 1.43(2) .
C5 H5 0.9300 .
C14 C13 1.31(2) .
C12 C13 1.49(2) .
C4 C3 1.39(2) .
C4 H4 0.9300 .
C1 N4' 1.35(2) .
C1 C2 1.44(2) .
C1 H1 0.9300 .
N1 O2 1.22(2) .
C2 C3 1.37(2) .
C2 H2 0.9300 .
C3 C6 1.51(2) .
C9 C8 1.36(4) .
C9 C10 1.40(4) .
C9 H9 0.9300 .
C6 C7 1.33(3) .
C6 C11 1.40(3) .
C7 C8 1.41(3) .
C7 H7 0.9300 .
C11 C10 1.35(3) .
C11 H11 0.9300 .
C8 H8 0.9300 .
C10 H10 0.9300 .
N3 C20 1.36(3) .
N3 C21 1.44(3) .
N3 C22 1.49(4) .
O12 C20 1.24(4) .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
