#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:39:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053647.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_7053647
loop_
_publ_author_name
'Potts, Storm V.'
'Barbour, Leonard J.'
_publ_section_title
;
 Solvent-mediated conformational similarities within a series of 1D
 coordination polymers constructed from a new flexible ditopic
 bis-imidazole ligand
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2451
_journal_paper_doi               10.1039/c0nj00357c
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C17 H20 Cd I2 N4 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C21 H26 Cd I2 N6 S2'
_chemical_formula_weight         792.80
_chemical_name_common            work
_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                112.0230(10)
_cell_angle_beta                 91.681(2)
_cell_angle_gamma                101.926(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6481(9)
_cell_length_b                   11.2186(10)
_cell_length_c                   14.1622(13)
_cell_measurement_reflns_used    4759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9985
_cell_measurement_theta_min      2.1725
_cell_volume                     1380.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       /w
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_T_max  0.7840
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2002a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.136
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0626P)²+0.4647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                5475
_reflns_number_total             6381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00357c.txt
_cod_data_source_block           C:\Documents\XM.CIFa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053647
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
I1 I 0.96944(4) 0.71897(4) 0.94421(3) 0.02924(11) Uani 1 1 d .
Cd1 Cd 0.72297(4) 0.65692(3) 0.81793(3) 0.01821(11) Uani 1 1 d .
N1 N 0.5431(5) 0.5232(4) 0.8522(3) 0.0196(9) Uani 1 1 d .
I2 I 0.75179(4) 0.58557(3) 0.61385(2) 0.02269(11) Uani 1 1 d .
C2 C 0.4158(6) 0.5452(5) 0.8872(4) 0.0236(11) Uani 1 1 d .
H2 H 0.3865 0.6259 0.9045 0.028 Uiso 1 1 calc R
C3 C 0.3385(6) 0.4329(6) 0.8933(4) 0.0251(12) Uani 1 1 d .
H3 H 0.2461 0.4197 0.9147 0.030 Uiso 1 1 calc R
N4 N 0.4208(5) 0.3430(4) 0.8623(3) 0.0233(10) Uani 1 1 d .
H4 H 0.3973 0.2611 0.8587 0.028 Uiso 1 1 calc R
C5 C 0.5430(6) 0.3998(5) 0.8383(4) 0.0210(11) Uani 1 1 d .
S6 S 0.68646(15) 0.32646(12) 0.80186(10) 0.0231(3) Uani 1 1 d .
C7 C 0.6339(6) 0.2317(5) 0.6635(4) 0.0206(10) Uani 1 1 d .
H7A H 0.6100 0.2918 0.6324 0.025 Uiso 1 1 calc R
H7B H 0.7165 0.1999 0.6321 0.025 Uiso 1 1 calc R
C8 C 0.5085(5) 0.1145(5) 0.6373(3) 0.0160(10) Uani 1 1 d .
C9 C 0.3744(5) 0.1219(5) 0.6049(4) 0.0171(10) Uani 1 1 d .
C10 C 0.3473(6) 0.2429(5) 0.5930(4) 0.0235(11) Uani 1 1 d .
H10A H 0.3589 0.3151 0.6607 0.035 Uiso 1 1 calc R
H10B H 0.2499 0.2232 0.5601 0.035 Uiso 1 1 calc R
H10C H 0.4154 0.2695 0.5505 0.035 Uiso 1 1 calc R
C11 C 0.2607(5) 0.0108(5) 0.5809(4) 0.0195(10) Uani 1 1 d .
H11 H 0.1689 0.0150 0.5583 0.023 Uiso 1 1 calc R
C12 C 0.2774(5) -0.1040(5) 0.5888(4) 0.0179(10) Uani 1 1 d .
C13 C 0.1497(5) -0.2193(5) 0.5630(4) 0.0230(11) Uani 1 1 d .
H13A H 0.0645 -0.1948 0.5440 0.034 Uiso 1 1 calc R
H13B H 0.1358 -0.2424 0.6229 0.034 Uiso 1 1 calc R
H13C H 0.1661 -0.2955 0.5055 0.034 Uiso 1 1 calc R
C14 C 0.4134(5) -0.1114(5) 0.6196(3) 0.0165(10) Uani 1 1 d .
C15 C 0.5305(5) -0.0019(5) 0.6444(4) 0.0152(9) Uani 1 1 d .
C16 C 0.6792(5) -0.0081(5) 0.6749(4) 0.0180(10) Uani 1 1 d .
H16A H 0.7411 0.0022 0.6235 0.027 Uiso 1 1 calc R
H16B H 0.6764 -0.0936 0.6794 0.027 Uiso 1 1 calc R
H16C H 0.7168 0.0633 0.7418 0.027 Uiso 1 1 calc R
C17 C 0.4302(6) -0.2390(5) 0.6272(4) 0.0200(10) Uani 1 1 d .
H17A H 0.5300 -0.2462 0.6186 0.024 Uiso 1 1 calc R
H17B H 0.3677 -0.3144 0.5701 0.024 Uiso 1 1 calc R
S18 S 0.38639(14) -0.25214(13) 0.74928(10) 0.0226(3) Uani 1 1 d .
C19 C 0.5254(5) -0.1325(5) 0.8356(4) 0.0178(10) Uani 1 1 d .
N20 N 0.6448(4) -0.1537(4) 0.8698(3) 0.0169(8) Uani 1 1 d .
C21 C 0.7233(5) -0.0325(5) 0.9359(4) 0.0194(10) Uani 1 1 d .
H21 H 0.8136 -0.0169 0.9727 0.023 Uiso 1 1 calc R
C22 C 0.6527(6) 0.0613(5) 0.9409(4) 0.0207(11) Uani 1 1 d .
H22 H 0.6839 0.1538 0.9798 0.025 Uiso 1 1 calc R
N23 N 0.5271(5) -0.0040(4) 0.8784(3) 0.0200(9) Uani 1 1 d .
H23 H 0.4588 0.0326 0.8683 0.024 Uiso 1 1 calc R
N24 N 0.2719(5) 0.0817(4) 0.8450(3) 0.0230(9) Uani 1 1 d .
C25 C 0.1551(6) 0.0386(5) 0.8151(4) 0.0205(11) Uani 1 1 d .
C26 C 0.0043(6) -0.0165(6) 0.7780(4) 0.0308(13) Uani 1 1 d .
H26A H -0.0525 0.0325 0.8281 0.046 Uiso 1 1 calc R
H26B H -0.0207 -0.1098 0.7686 0.046 Uiso 1 1 calc R
H26C H -0.0155 -0.0093 0.7123 0.046 Uiso 1 1 calc R
N27 N 0.0012(6) 0.2283(7) 0.6948(6) 0.0578(18) Uani 1 1 d .
C28 C 0.0380(6) 0.3282(6) 0.6921(5) 0.0320(13) Uani 1 1 d .
C29 C 0.0875(7) 0.4572(6) 0.6871(5) 0.0378(15) Uani 1 1 d .
H29A H 0.1185 0.4456 0.6196 0.057 Uiso 1 1 calc R
H29B H 0.1678 0.5096 0.7404 0.057 Uiso 1 1 calc R
H29C H 0.0097 0.5031 0.6980 0.057 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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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 Cd1 N20 100.43(15) . 1_565
N1 Cd1 I1 112.88(11) . .
N20 Cd1 I1 104.62(11) 1_565 .
N1 Cd1 I2 114.25(11) . .
N20 Cd1 I2 107.13(10) 1_565 .
I1 Cd1 I2 115.638(18) . .
C5 N1 C2 106.7(4) . .
C5 N1 Cd1 123.1(4) . .
C2 N1 Cd1 130.2(3) . .
C3 C2 N1 108.9(5) . .
C3 C2 H2 125.5 . .
N1 C2 H2 125.5 . .
C2 C3 N4 105.8(5) . .
C2 C3 H3 127.1 . .
N4 C3 H3 127.1 . .
C5 N4 C3 108.6(4) . .
C5 N4 H4 125.7 . .
C3 N4 H4 125.7 . .
N1 C5 N4 109.9(5) . .
N1 C5 S6 124.7(4) . .
N4 C5 S6 125.3(4) . .
C5 S6 C7 101.9(2) . .
C8 C7 S6 114.4(3) . .
C8 C7 H7A 108.7 . .
S6 C7 H7A 108.7 . .
C8 C7 H7B 108.7 . .
S6 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C9 C8 C15 120.9(4) . .
C9 C8 C7 120.1(4) . .
C15 C8 C7 119.0(4) . .
C8 C9 C11 118.4(4) . .
C8 C9 C10 122.6(5) . .
C11 C9 C10 119.0(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C9 122.4(5) . .
C12 C11 H11 118.8 . .
C9 C11 H11 118.8 . .
C11 C12 C14 118.8(5) . .
C11 C12 C13 119.6(5) . .
C14 C12 C13 121.6(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 C15 120.5(4) . .
C12 C14 C17 118.1(4) . .
C15 C14 C17 121.3(4) . .
C8 C15 C14 118.9(4) . .
C8 C15 C16 119.3(4) . .
C14 C15 C16 121.8(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 S18 114.0(3) . .
C14 C17 H17A 108.8 . .
S18 C17 H17A 108.8 . .
C14 C17 H17B 108.8 . .
S18 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C19 S18 C17 101.7(2) . .
N23 C19 N20 109.7(4) . .
N23 C19 S18 124.2(4) . .
N20 C19 S18 126.1(4) . .
C19 N20 C21 106.2(4) . .
C19 N20 Cd1 128.7(3) . 1_545
C21 N20 Cd1 124.7(3) . 1_545
C22 C21 N20 109.6(5) . .
C22 C21 H21 125.2 . .
N20 C21 H21 125.2 . .
C21 C22 N23 105.9(4) . .
C21 C22 H22 127.1 . .
N23 C22 H22 127.1 . .
C19 N23 C22 108.6(4) . .
C19 N23 H23 125.7 . .
C22 N23 H23 125.7 . .
N24 C25 C26 179.2(5) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N27 C28 C29 178.9(7) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cd1 2.7332(5) .
Cd1 N1 2.240(4) .
Cd1 N20 2.268(4) 1_565
Cd1 I2 2.7341(5) .
N1 C5 1.323(6) .
N1 C2 1.373(7) .
C2 C3 1.360(8) .
C2 H2 0.9500 .
C3 N4 1.364(7) .
C3 H3 0.9500 .
N4 C5 1.338(7) .
N4 H4 0.8800 .
C5 S6 1.747(6) .
S6 C7 1.839(5) .
C7 C8 1.510(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.389(7) .
C8 C15 1.405(7) .
C9 C11 1.402(7) .
C9 C10 1.502(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.375(7) .
C11 H11 0.9500 .
C12 C14 1.399(7) .
C12 C13 1.512(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.410(7) .
C14 C17 1.515(7) .
C15 C16 1.509(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 S18 1.844(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
S18 C19 1.739(5) .
C19 N23 1.334(6) .
C19 N20 1.336(6) .
N20 C21 1.371(6) .
N20 Cd1 2.268(4) 1_545
C21 C22 1.349(7) .
C21 H21 0.9500 .
C22 N23 1.369(6) .
C22 H22 0.9500 .
N23 H23 0.8800 .
N24 C25 1.130(7) .
C25 C26 1.454(8) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
N27 C28 1.119(8) .
C28 C29 1.456(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
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
N4 H4 N24 0.88 2.06 2.901(6) 159.7
N23 H23 N24 0.88 2.04 2.909(6) 167.7
C26 H26C N27 0.98 2.74 3.375(9) 122.9
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N20 Cd1 N1 C5 -177.1(4) 1_565 .
I1 Cd1 N1 C5 -66.3(4) . .
I2 Cd1 N1 C5 68.6(4) . .
N20 Cd1 N1 C2 4.4(5) 1_565 .
I1 Cd1 N1 C2 115.3(4) . .
I2 Cd1 N1 C2 -109.8(4) . .
C5 N1 C2 C3 -0.6(6) . .
Cd1 N1 C2 C3 178.0(3) . .
N1 C2 C3 N4 0.5(6) . .
C2 C3 N4 C5 -0.2(6) . .
C2 N1 C5 N4 0.5(6) . .
Cd1 N1 C5 N4 -178.2(3) . .
C2 N1 C5 S6 -175.7(4) . .
Cd1 N1 C5 S6 5.5(6) . .
C3 N4 C5 N1 -0.2(6) . .
C3 N4 C5 S6 176.0(4) . .
N1 C5 S6 C7 -99.6(5) . .
N4 C5 S6 C7 84.7(5) . .
C5 S6 C7 C8 -69.4(4) . .
S6 C7 C8 C9 103.2(5) . .
S6 C7 C8 C15 -78.0(5) . .
C15 C8 C9 C11 0.9(7) . .
C7 C8 C9 C11 179.7(4) . .
C15 C8 C9 C10 -178.0(4) . .
C7 C8 C9 C10 0.9(7) . .
C8 C9 C11 C12 0.5(7) . .
C10 C9 C11 C12 179.3(5) . .
C9 C11 C12 C14 -1.6(7) . .
C9 C11 C12 C13 179.2(5) . .
C11 C12 C14 C15 1.5(7) . .
C13 C12 C14 C15 -179.3(4) . .
C11 C12 C14 C17 -179.5(4) . .
C13 C12 C14 C17 -0.3(7) . .
C9 C8 C15 C14 -1.0(7) . .
C7 C8 C15 C14 -179.9(4) . .
C9 C8 C15 C16 177.1(4) . .
C7 C8 C15 C16 -1.8(6) . .
C12 C14 C15 C8 -0.2(7) . .
C17 C14 C15 C8 -179.2(4) . .
C12 C14 C15 C16 -178.3(4) . .
C17 C14 C15 C16 2.8(7) . .
C12 C14 C17 S18 -83.6(5) . .
C15 C14 C17 S18 95.4(5) . .
C14 C17 S18 C19 -68.9(4) . .
C17 S18 C19 N23 83.7(5) . .
C17 S18 C19 N20 -96.9(5) . .
N23 C19 N20 C21 -0.5(6) . .
S18 C19 N20 C21 -179.9(4) . .
N23 C19 N20 Cd1 -173.2(3) . 1_545
S18 C19 N20 Cd1 7.3(7) . 1_545
C19 N20 C21 C22 -0.6(6) . .
Cd1 N20 C21 C22 172.5(3) 1_545 .
N20 C21 C22 N23 1.4(6) . .
N20 C19 N23 C22 1.3(6) . .
S18 C19 N23 C22 -179.2(4) . .
C21 C22 N23 C19 -1.7(6) . .
