#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:39:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053646.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_7053646
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, C H4 O'
_chemical_formula_sum            'C18 H24 Cd I2 N4 O S2'
_chemical_formula_weight         742.73
_chemical_name_common            work
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.0840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.625(3)
_cell_length_b                   11.0517(10)
_cell_length_c                   16.3433(15)
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6565
_cell_measurement_theta_min      2.494
_cell_volume                     4991.9(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.937
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15354
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2002a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.992
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0396
_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)+(0.0453P)²+5.7188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4948
_reflns_number_total             5813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00357c.txt
_cod_data_source_block           C:\Documents\XM.CIF
_cod_original_cell_volume        4992.0(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7053646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.709581(11) 0.42408(3) 0.21545(2) 0.02484(9) Uani 1 1 d .
Cd1 Cd 0.642863(11) 0.47483(3) 0.27460(2) 0.01825(9) Uani 1 1 d .
N1 N 0.66874(13) 0.3588(3) 0.4035(3) 0.0197(8) Uani 1 1 d .
I2 I 0.548372(11) 0.48755(3) 0.14869(2) 0.02761(10) Uani 1 1 d .
C2 C 0.69086(17) 0.3893(4) 0.4968(3) 0.0252(10) Uani 1 1 d .
H2 H 0.6986 0.4692 0.5211 0.030 Uiso 1 1 calc R
C3 C 0.69967(18) 0.2883(4) 0.5481(3) 0.0281(11) Uani 1 1 d .
H3 H 0.7148 0.2834 0.6144 0.034 Uiso 1 1 calc R
N4 N 0.68272(14) 0.1940(3) 0.4868(3) 0.0243(9) Uani 1 1 d .
H4 H 0.6838 0.1170 0.5015 0.029 Uiso 1 1 calc R
C5 C 0.66397(16) 0.2399(4) 0.3990(3) 0.0200(9) Uani 1 1 d .
S6 S 0.63931(5) 0.15505(10) 0.29682(9) 0.0264(3) Uani 1 1 d .
C7 C 0.57550(17) 0.1450(4) 0.2686(3) 0.0270(10) Uani 1 1 d .
H7B H 0.5645 0.2260 0.2763 0.032 Uiso 1 1 calc R
H7A H 0.5557 0.1214 0.2021 0.032 Uiso 1 1 calc R
C8 C 0.56678(15) 0.0568(4) 0.3278(3) 0.0192(9) Uani 1 1 d .
C9 C 0.55836(15) 0.0986(4) 0.3996(3) 0.0215(10) Uani 1 1 d .
C10 C 0.55719(18) 0.2321(4) 0.4197(4) 0.0317(12) Uani 1 1 d .
H10A H 0.5871 0.2706 0.4290 0.048 Uiso 1 1 calc R
H10B H 0.5543 0.2417 0.4764 0.048 Uiso 1 1 calc R
H10C H 0.5294 0.2703 0.3667 0.048 Uiso 1 1 calc R
C11 C 0.54949(16) 0.0140(4) 0.4528(4) 0.0230(10) Uani 1 1 d .
H11 H 0.5430 0.0420 0.5005 0.028 Uiso 1 1 calc R
C12 C 0.54983(15) -0.1102(4) 0.4382(3) 0.0193(9) Uani 1 1 d .
C13 C 0.54136(18) -0.1956(4) 0.5007(3) 0.0277(11) Uani 1 1 d .
H13A H 0.5143 -0.2497 0.4622 0.042 Uiso 1 1 calc R
H13B H 0.5336 -0.1490 0.5428 0.042 Uiso 1 1 calc R
H13C H 0.5706 -0.2436 0.5378 0.042 Uiso 1 1 calc R
C14 C 0.55858(14) -0.1515(4) 0.3673(3) 0.0162(8) Uani 1 1 d .
C15 C 0.56728(16) -0.0693(4) 0.3115(3) 0.0196(9) Uani 1 1 d .
C16 C 0.57695(16) -0.1109(4) 0.2352(3) 0.0206(9) Uani 1 1 d .
H16A H 0.5531 -0.0751 0.1756 0.031 Uiso 1 1 calc R
H16B H 0.5746 -0.1993 0.2305 0.031 Uiso 1 1 calc R
H16C H 0.6095 -0.0856 0.2493 0.031 Uiso 1 1 calc R
C17 C 0.56029(15) -0.2856(4) 0.3550(3) 0.0199(9) Uani 1 1 d .
H17A H 0.5548 -0.3021 0.2910 0.024 Uiso 1 1 calc R
H17B H 0.5337 -0.3241 0.3610 0.024 Uiso 1 1 calc R
S18 S 0.61808(4) -0.35472(10) 0.44052(8) 0.0213(2) Uani 1 1 d .
C19 C 0.65784(15) -0.2938(4) 0.4055(3) 0.0191(9) Uani 1 1 d .
N20 N 0.66998(13) -0.3441(3) 0.3460(3) 0.0200(8) Uani 1 1 d .
C21 C 0.70116(16) -0.2682(4) 0.3389(3) 0.0226(10) Uani 1 1 d .
H21 H 0.7157 -0.2814 0.3006 0.027 Uiso 1 1 calc R
C22 C 0.70894(17) -0.1697(4) 0.3943(4) 0.0268(10) Uani 1 1 d .
H22 H 0.7294 -0.1027 0.4024 0.032 Uiso 1 1 calc R
N23 N 0.68105(13) -0.1878(3) 0.4361(3) 0.0230(8) Uani 1 1 d .
H23 H 0.6787 -0.1386 0.4760 0.028 Uiso 1 1 calc R
O24 O 0.69438(13) -0.0292(3) 0.5812(2) 0.0258(7) Uani 1 1 d .
H24 H 0.7232 -0.0130 0.6203 0.031 Uiso 1 1 calc R
C25 C 0.6685(2) -0.0612(5) 0.6295(4) 0.0398(13) Uani 1 1 d .
H25A H 0.6893 -0.1109 0.6842 0.060 Uiso 1 1 calc R
H25B H 0.6395 -0.1072 0.5874 0.060 Uiso 1 1 calc R
H25C H 0.6591 0.0124 0.6500 0.060 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'
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
N1 Cd1 N20 98.44(13) . 1_565
N1 Cd1 I2 120.63(9) . .
N20 Cd1 I2 110.51(9) 1_565 .
N1 Cd1 I1 102.63(9) . .
N20 Cd1 I1 101.34(9) 1_565 .
I2 Cd1 I1 119.718(17) . .
C5 N1 C2 106.7(4) . .
C5 N1 Cd1 122.3(3) . .
C2 N1 Cd1 130.9(3) . .
C3 C2 N1 109.1(4) . .
C3 C2 H2 125.4 . .
N1 C2 H2 125.4 . .
C2 C3 N4 106.8(4) . .
C2 C3 H3 126.6 . .
N4 C3 H3 126.6 . .
C5 N4 C3 107.8(4) . .
C5 N4 H4 126.1 . .
C3 N4 H4 126.1 . .
N1 C5 N4 109.5(4) . .
N1 C5 S6 125.2(3) . .
N4 C5 S6 125.3(3) . .
C5 S6 C7 101.5(2) . .
C8 C7 S6 113.8(3) . .
C8 C7 H7B 108.8 . .
S6 C7 H7B 108.8 . .
C8 C7 H7A 108.8 . .
S6 C7 H7A 108.8 . .
H7B C7 H7A 107.7 . .
C9 C8 C15 120.3(4) . .
C9 C8 C7 119.9(4) . .
C15 C8 C7 119.8(4) . .
C11 C9 C8 118.6(4) . .
C11 C9 C10 119.0(4) . .
C8 C9 C10 122.4(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 . .
C9 C11 C12 122.3(4) . .
C9 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C14 C12 C11 119.0(4) . .
C14 C12 C13 122.1(4) . .
C11 C12 C13 118.9(4) . .
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 120.6(4) . .
C12 C14 C17 118.0(4) . .
C15 C14 C17 121.4(4) . .
C14 C15 C8 119.2(4) . .
C14 C15 C16 121.8(4) . .
C8 C15 C16 119.0(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 113.3(3) . .
C14 C17 H17A 108.9 . .
S18 C17 H17A 108.9 . .
C14 C17 H17B 108.9 . .
S18 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C19 S18 C17 101.4(2) . .
N20 C19 N23 109.6(4) . .
N20 C19 S18 126.0(3) . .
N23 C19 S18 124.3(3) . .
C19 N20 C21 106.8(4) . .
C19 N20 Cd1 125.1(3) . 1_545
C21 N20 Cd1 128.1(3) . 1_545
N20 C21 C22 110.1(4) . .
N20 C21 H21 124.9 . .
C22 C21 H21 124.9 . .
C21 C22 N23 105.3(4) . .
C21 C22 H22 127.3 . .
N23 C22 H22 127.3 . .
C19 N23 C22 108.1(4) . .
C19 N23 H23 125.9 . .
C22 N23 H23 125.9 . .
C25 O24 H24 109.5 . .
O24 C25 H25A 109.5 . .
O24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 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 2.7720(5) .
Cd1 N1 2.253(4) .
Cd1 N20 2.265(4) 1_565
Cd1 I2 2.6844(5) .
N1 C5 1.321(5) .
N1 C2 1.376(6) .
C2 C3 1.341(7) .
C2 H2 0.9500 .
C3 N4 1.362(6) .
C3 H3 0.9500 .
N4 C5 1.356(6) .
N4 H4 0.8800 .
C5 S6 1.735(5) .
S6 C7 1.842(5) .
C7 C8 1.490(6) .
C7 H7B 0.9900 .
C7 H7A 0.9900 .
C8 C9 1.403(6) .
C8 C15 1.420(6) .
C9 C11 1.394(6) .
C9 C10 1.515(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.394(6) .
C11 H11 0.9500 .
C12 C14 1.394(6) .
C12 C13 1.508(6) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.406(6) .
C14 C17 1.500(6) .
C15 C16 1.494(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 S18 1.843(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
S18 C19 1.749(4) .
C19 N20 1.329(5) .
C19 N23 1.343(5) .
N20 C21 1.342(6) .
N20 Cd1 2.265(4) 1_545
C21 C22 1.360(7) .
C21 H21 0.9500 .
C22 N23 1.367(6) .
C22 H22 0.9500 .
N23 H23 0.8800 .
O24 C25 1.430(6) .
O24 H24 0.8400 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 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
_geom_hbond_site_symmetry_A
N4 H4 O24 0.88 2.00 2.836(5) 158.7 .
N23 H23 O24 0.88 1.96 2.812(5) 163.0 .
O24 H24 I1 0.84 2.67 3.436(3) 151.9 7_656
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 -175.9(3) 1_565 .
I2 Cd1 N1 C5 64.1(3) . .
I1 Cd1 N1 C5 -72.2(3) . .
N20 Cd1 N1 C2 4.5(4) 1_565 .
I2 Cd1 N1 C2 -115.5(4) . .
I1 Cd1 N1 C2 108.2(4) . .
C5 N1 C2 C3 0.5(5) . .
Cd1 N1 C2 C3 -179.8(3) . .
N1 C2 C3 N4 -0.4(5) . .
C2 C3 N4 C5 0.2(5) . .
C2 N1 C5 N4 -0.4(5) . .
Cd1 N1 C5 N4 179.9(3) . .
C2 N1 C5 S6 -178.5(3) . .
Cd1 N1 C5 S6 1.8(5) . .
C3 N4 C5 N1 0.2(5) . .
C3 N4 C5 S6 178.2(3) . .
N1 C5 S6 C7 -92.9(4) . .
N4 C5 S6 C7 89.3(4) . .
C5 S6 C7 C8 -76.2(4) . .
S6 C7 C8 C9 104.6(4) . .
S6 C7 C8 C15 -75.0(5) . .
C15 C8 C9 C11 -1.4(6) . .
C7 C8 C9 C11 178.9(4) . .
C15 C8 C9 C10 -179.7(4) . .
C7 C8 C9 C10 0.7(7) . .
C8 C9 C11 C12 1.5(7) . .
C10 C9 C11 C12 179.8(4) . .
C9 C11 C12 C14 -1.0(7) . .
C9 C11 C12 C13 178.2(4) . .
C11 C12 C14 C15 0.4(6) . .
C13 C12 C14 C15 -178.7(4) . .
C11 C12 C14 C17 178.1(4) . .
C13 C12 C14 C17 -1.0(6) . .
C12 C14 C15 C8 -0.4(6) . .
C17 C14 C15 C8 -178.0(4) . .
C12 C14 C15 C16 179.8(4) . .
C17 C14 C15 C16 2.1(6) . .
C9 C8 C15 C14 0.9(6) . .
C7 C8 C15 C14 -179.4(4) . .
C9 C8 C15 C16 -179.3(4) . .
C7 C8 C15 C16 0.4(6) . .
C12 C14 C17 S18 -78.9(4) . .
C15 C14 C17 S18 98.8(4) . .
C14 C17 S18 C19 -68.1(3) . .
C17 S18 C19 N20 -92.5(4) . .
C17 S18 C19 N23 87.8(4) . .
N23 C19 N20 C21 -0.2(5) . .
S18 C19 N20 C21 -179.9(3) . .
N23 C19 N20 Cd1 178.9(3) . 1_545
S18 C19 N20 Cd1 -0.8(6) . 1_545
C19 N20 C21 C22 0.2(5) . .
Cd1 N20 C21 C22 -178.8(3) 1_545 .
N20 C21 C22 N23 -0.2(5) . .
N20 C19 N23 C22 0.1(5) . .
S18 C19 N23 C22 179.8(3) . .
C21 C22 N23 C19 0.0(5) . .
