#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:48:38 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/03/7700324.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_7700324
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            'C14 H11 Cd Cl N2 O7'
_chemical_formula_weight         467.11
_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   mixed
_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                83.121(2)
_cell_angle_beta                 79.771(2)
_cell_angle_gamma                69.765(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8063(3)
_cell_length_b                   9.7610(4)
_cell_length_c                   11.7162(5)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.81
_cell_volume                     822.68(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12084
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.770
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       needle
_exptl_crystal_F_000             460.0
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+0.8503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2789
_reflns_number_total             2887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01846h2.cif
_cod_data_source_block           CD5NCL_a
_cod_depositor_comments
'Adding full bibliography for 7700324--7700326.cif.'
_cod_database_code               7700324
_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
Cd01 Cd 0.51552(2) 0.19875(2) 0.45572(2) 0.03010(8) Uani 1 1 d . .
Cl02 Cl 0.58645(19) 0.20001(15) 1.02614(8) 0.0884(4) Uani 1 1 d . .
O3 O -0.2897(3) 0.9177(2) 0.47685(17) 0.0403(5) Uani 1 1 d . .
O2 O 0.2824(3) 0.4603(2) 0.47142(17) 0.0410(4) Uani 1 1 d . .
O4 O -0.3066(3) 1.0519(2) 0.31124(19) 0.0472(5) Uani 1 1 d . .
O1 O 0.3415(3) 0.3304(2) 0.31971(18) 0.0501(5) Uani 1 1 d . .
O7 O 0.7414(3) 0.3076(3) 0.4147(2) 0.0541(6) Uani 1 1 d . .
N1 N 0.5496(3) 0.1998(2) 0.64791(19) 0.0346(5) Uani 1 1 d . .
O5 O 0.1376(4) 0.5768(3) -0.04396(19) 0.0685(7) Uani 1 1 d . .
C1 C 0.1297(3) 0.5701(3) 0.3076(2) 0.0291(5) Uani 1 1 d . .
C6 C 0.0057(3) 0.6898(3) 0.3653(2) 0.0285(5) Uani 1 1 d . .
H6 H -0.000824 0.691433 0.445141 0.034 Uiso 1 1 calc R U
C5 C -0.1084(3) 0.8070(3) 0.3049(2) 0.0281(5) Uani 1 1 d . .
C2 C 0.1340(3) 0.5651(3) 0.1892(2) 0.0332(6) Uani 1 1 d . .
H2 H 0.212432 0.484151 0.149812 0.040 Uiso 1 1 calc R U
N2 N 0.0223(4) 0.6776(3) 0.0064(2) 0.0530(7) Uani 1 1 d . .
C3 C 0.0188(4) 0.6833(3) 0.1313(2) 0.0347(6) Uani 1 1 d . .
C7 C 0.2595(3) 0.4454(3) 0.3708(2) 0.0335(6) Uani 1 1 d . .
C4 C -0.1005(3) 0.8054(3) 0.1866(2) 0.0339(6) Uani 1 1 d . .
H4 H -0.173555 0.884708 0.144995 0.041 Uiso 1 1 calc R U
C8 C -0.2438(3) 0.9347(3) 0.3683(2) 0.0342(6) Uani 1 1 d . .
O6 O -0.0924(5) 0.7724(4) -0.0413(2) 0.1024(13) Uani 1 1 d . .
C9 C 0.4718(4) 0.3211(3) 0.7060(3) 0.0418(6) Uani 1 1 d . .
H9 H 0.407954 0.406670 0.666206 0.050 Uiso 1 1 calc R U
C10 C 0.4810(4) 0.3261(4) 0.8215(3) 0.0501(8) Uani 1 1 d . .
H10 H 0.425012 0.412891 0.858897 0.060 Uiso 1 1 calc R U
C13 C 0.6403(5) 0.0795(4) 0.7070(3) 0.0538(8) Uani 1 1 d . .
H13 H 0.696129 -0.006114 0.668124 0.065 Uiso 1 1 calc R U
C11 C 0.5747(5) 0.1999(4) 0.8800(3) 0.0508(8) Uani 1 1 d . .
C14 C 0.8908(6) 0.2820(5) 0.3242(4) 0.0794(12) Uani 1 1 d . .
H14A H 0.995133 0.205012 0.349059 0.119 Uiso 1 1 calc R U
H14B H 0.921858 0.369651 0.303905 0.119 Uiso 1 1 calc R U
H14C H 0.857468 0.253874 0.257778 0.119 Uiso 1 1 calc R U
C12 C 0.6562(6) 0.0747(4) 0.8230(3) 0.0634(10) Uani 1 1 d . .
H12 H 0.720915 -0.011908 0.861218 0.076 Uiso 1 1 calc R U
H1A H 0.736(5) 0.370(4) 0.451(3) 0.047(10) Uiso 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'
Cl Cl 0.1484 0.1585 '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
O1 Cd01 O4 86.80(7) . 1_645
O1 Cd01 N1 141.54(7) . .
O4 Cd01 N1 131.38(7) 1_645 .
O1 Cd01 O7 97.06(9) . .
O4 Cd01 O7 83.55(8) 1_645 .
N1 Cd01 O7 84.94(8) . .
O1 Cd01 O3 89.22(8) . 2_566
O4 Cd01 O3 100.65(7) 1_645 2_566
N1 Cd01 O3 87.79(7) . 2_566
O7 Cd01 O3 172.67(8) . 2_566
O1 Cd01 O2 53.53(6) . .
O4 Cd01 O2 137.30(7) 1_645 .
N1 Cd01 O2 88.52(7) . .
O7 Cd01 O2 86.22(8) . .
O3 Cd01 O2 94.53(7) 2_566 .
O1 Cd01 O3 131.38(6) . 1_645
O4 Cd01 O3 52.54(7) 1_645 1_645
N1 Cd01 O3 84.68(7) . 1_645
O7 Cd01 O3 102.57(8) . 1_645
O3 Cd01 O3 75.78(7) 2_566 1_645
O2 Cd01 O3 168.33(6) . 1_645
C8 O3 Cd01 118.22(16) . 2_566
C8 O3 Cd01 83.43(16) . 1_465
Cd01 O3 Cd01 104.22(7) 2_566 1_465
C7 O2 Cd01 84.37(15) . .
C8 O4 Cd01 100.80(17) . 1_465
C7 O1 Cd01 99.42(16) . .
C14 O7 Cd01 128.6(2) . .
C14 O7 H1A 112(3) . .
Cd01 O7 H1A 120(3) . .
C13 N1 C9 116.8(3) . .
C13 N1 Cd01 122.01(19) . .
C9 N1 Cd01 121.13(18) . .
C2 C1 C6 119.6(2) . .
C2 C1 C7 119.0(2) . .
C6 C1 C7 121.4(2) . .
C5 C6 C1 120.7(2) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
C4 C5 C6 120.1(2) . .
C4 C5 C8 119.6(2) . .
C6 C5 C8 120.3(2) . .
C3 C2 C1 118.4(2) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
O6 N2 O5 122.8(3) . .
O6 N2 C3 118.4(2) . .
O5 N2 C3 118.9(2) . .
C2 C3 C4 122.6(2) . .
C2 C3 N2 118.5(2) . .
C4 C3 N2 118.9(2) . .
O1 C7 O2 122.7(2) . .
O1 C7 C1 117.8(2) . .
O2 C7 C1 119.5(2) . .
C5 C4 C3 118.4(2) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
O4 C8 O3 123.1(2) . .
O4 C8 C5 118.2(2) . .
O3 C8 C5 118.7(2) . .
N1 C9 C10 123.5(3) . .
N1 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C11 C10 C9 118.2(3) . .
C11 C10 H10 120.9 . .
C9 C10 H10 120.9 . .
N1 C13 C12 123.6(3) . .
N1 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
C12 C11 C10 119.7(3) . .
C12 C11 Cl02 120.4(3) . .
C10 C11 Cl02 119.9(3) . .
O7 C14 H14A 109.5 . .
O7 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O7 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C12 C13 118.3(3) . .
C11 C12 H12 120.9 . .
C13 C12 H12 120.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd01 O1 2.260(2) .
Cd01 O4 2.2845(19) 1_645
Cd01 N1 2.316(2) .
Cd01 O7 2.312(2) .
Cd01 O3 2.388(2) 2_566
Cd01 O2 2.5771(19) .
Cd01 O3 2.643(2) 1_645
Cl02 C11 1.731(3) .
O3 C8 1.266(3) .
O2 C7 1.256(3) .
O4 C8 1.241(3) .
O1 C7 1.247(3) .
O7 C14 1.403(4) .
O7 H1A 0.76(4) .
N1 C13 1.328(4) .
N1 C9 1.335(4) .
O5 N2 1.210(3) .
C1 C2 1.388(4) .
C1 C6 1.390(3) .
C1 C7 1.502(3) .
C6 C5 1.388(3) .
C6 H6 0.9300 .
C5 C4 1.378(4) .
C5 C8 1.501(3) .
C2 C3 1.383(4) .
C2 H2 0.9300 .
N2 O6 1.205(4) .
N2 C3 1.465(4) .
C3 C4 1.383(4) .
C4 H4 0.9300 .
C9 C10 1.376(4) .
C9 H9 0.9300 .
C10 C11 1.369(5) .
C10 H10 0.9300 .
C13 C12 1.380(5) .
C13 H13 0.9300 .
C11 C12 1.360(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C12 H12 0.9300 .
