#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:00:31 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232463.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_7232463
loop_
_publ_author_name
'Larpent, Patrick'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: homochiral 1D and 2D cadmium based coordination
 networks
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2534
_journal_paper_doi               10.1039/C9CE00113A
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H36 Cd N4 O12 S2'
_chemical_formula_sum            'C26 H36 Cd N4 O12 S2'
_chemical_formula_weight         773.11
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-09 deposited with the CCDC.    2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8880(6)
_cell_length_b                   14.0385(3)
_cell_length_c                   9.7174(3)
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.80
_cell_volume                     3227.61(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16659
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7248
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+17.1103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                6072
_reflns_number_total             7248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00113a1.cif
_cod_data_source_block           e2672b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232459--7232464.cif.
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7232463
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Cd1 Cd 0.74993(2) 0.82843(14) -0.24948(6) 0.03196(12) Uani 1 1 d .
N1 N 0.8251(3) 0.8849(5) -0.1045(7) 0.0306(16) Uani 1 1 d .
C1 C 0.8497(4) 0.9690(9) -0.1410(10) 0.044(3) Uani 1 1 d .
H1 H 0.8357 0.9970 -0.2279 0.053 Uiso 1 1 calc R
C2 C 0.8932(3) 1.0141(7) -0.0588(7) 0.036(2) Uani 1 1 d .
H2 H 0.9092 1.0712 -0.0887 0.043 Uiso 1 1 calc R
C3 C 0.9128(3) 0.9744(7) 0.0670(8) 0.031(2) Uani 1 1 d .
C4 C 0.8872(3) 0.8970(8) 0.1116(7) 0.044(3) Uani 1 1 d .
H4 H 0.8982 0.8720 0.2021 0.052 Uiso 1 1 calc R
C5 C 0.8434(3) 0.8541(6) 0.0197(7) 0.030(2) Uani 1 1 d .
H5 H 0.8261 0.7987 0.0510 0.036 Uiso 1 1 calc R
C6 C 0.95989(17) 1.0278(4) 0.1649(5) 0.035(2) Uani 1 1 d G
C7 C 0.96183(17) 1.1265(4) 0.1554(4) 0.035(2) Uani 1 1 d G
H7 H 0.9352 1.1592 0.0905 0.042 Uiso 1 1 calc R
C8 C 1.00279(18) 1.1774(4) 0.2407(4) 0.034(2) Uani 1 1 d G
C9 C 1.04180(16) 1.1296(4) 0.3356(4) 0.034(2) Uani 1 1 d G
C10 C 1.03985(17) 1.0309(4) 0.3452(4) 0.037(2) Uani 1 1 d G
H10 H 1.0665 0.9983 0.4101 0.045 Uiso 1 1 calc R
C11 C 0.99890(18) 0.9800(4) 0.2598(5) 0.038(2) Uani 1 1 d G
O1 O 1.0041(2) 1.2762(6) 0.2376(8) 0.057(2) Uani 1 1 d D
C12 C 0.9560(4) 1.3215(9) 0.1525(9) 0.062(3) Uani 1 1 d D
H12A H 0.9197 1.2978 0.1771 0.075 Uiso 1 1 calc R
H12B H 0.9571 1.3105 0.0523 0.075 Uiso 1 1 calc R
C13 C 0.9626(8) 1.4257(13) 0.2006(15) 0.062(3) Uani 1 1 d D
H13 H 0.9978 1.4552 0.1749 0.075 Uiso 1 1 calc R
C14 C 0.9138(6) 1.4558(11) 0.1098(16) 0.062(3) Uani 1 1 d D
H14A H 0.9092 1.5244 0.1231 0.075 Uiso 1 1 calc R
H14B H 0.8818 1.4218 0.1399 0.075 Uiso 1 1 calc R
H14C H 0.9152 1.4427 0.0112 0.075 Uiso 1 1 calc R
O2 O 0.9584(5) 1.4407(9) 0.3378(13) 0.062(3) Uani 1 1 d D
H2A H 0.9908 1.4399 0.3840 0.075 Uiso 1 1 calc R
O3 O 0.9980(3) 0.8835(5) 0.2632(8) 0.057(2) Uani 1 1 d .
C15 C 1.0416(4) 0.8334(8) 0.306(3) 0.057(2) Uani 1 1 d D
H15A H 1.0486 0.8411 0.4086 0.074 Uiso 1 1 calc R
H15B H 1.0739 0.8635 0.2694 0.074 Uiso 1 1 calc R
C16 C 1.0447(4) 0.7343(9) 0.279(2) 0.057(2) Uani 1 1 d DU
H16 H 1.0550 0.7269 0.1834 0.074 Uiso 1 1 calc R
O4 O 0.9905(5) 0.6849(8) 0.282(3) 0.057(2) Uani 1 1 d D
H4A H 0.9964 0.6265 0.2957 0.074 Uiso 1 1 calc R
C17 C 1.0898(6) 0.6839(9) 0.379(2) 0.057(2) Uani 1 1 d DU
H17A H 1.0970 0.7201 0.4659 0.074 Uiso 1 1 calc R
H17B H 1.1247 0.6793 0.3371 0.074 Uiso 1 1 calc R
H17C H 1.0767 0.6197 0.3986 0.074 Uiso 1 1 calc R
C18 C 1.0865(3) 1.1788(7) 0.4267(7) 0.0291(19) Uani 1 1 d .
C19 C 1.1140(3) 1.2636(6) 0.3927(9) 0.036(2) Uani 1 1 d .
H19 H 1.1015 1.2949 0.3073 0.043 Uiso 1 1 calc R
C20 C 1.1576(3) 1.3005(8) 0.4790(9) 0.049(3) Uani 1 1 d .
H20 H 1.1760 1.3559 0.4514 0.059 Uiso 1 1 calc R
N2 N 1.1761(3) 1.2602(6) 0.6058(7) 0.0307(16) Uani 1 1 d .
C21 C 1.1501(3) 1.1894(7) 0.6454(8) 0.035(2) Uani 1 1 d .
H21 H 1.1615 1.1656 0.7365 0.042 Uiso 1 1 calc R
C22 C 1.1057(3) 1.1441(8) 0.5634(9) 0.044(2) Uani 1 1 d .
H22 H 1.0882 1.0901 0.5981 0.053 Uiso 1 1 calc R
O5 O 0.6845(3) 0.8366(11) -0.0840(6) 0.060(2) Uani 1 1 d .
O6 O 0.7321(5) 0.7413(11) 0.0700(16) 0.197(9) Uani 1 1 d .
O7 O 0.6520(4) 0.7547(12) 0.0745(14) 0.164(7) Uani 1 1 d .
N3 N 0.6900(3) 0.7732(7) 0.0166(10) 0.057(3) Uani 1 1 d .
O8 O 0.8148(2) 0.8279(12) -0.4204(7) 0.0623(19) Uani 1 1 d .
O9 O 0.7692(3) 0.9288(6) -0.5253(13) 0.118(4) Uani 1 1 d .
O10 O 0.8501(4) 0.8911(8) -0.5801(9) 0.088(3) Uani 1 1 d .
N4 N 0.8125(3) 0.8805(6) -0.5131(7) 0.0400(19) Uani 1 1 d .
O11 O 0.7171(3) 0.9815(3) -0.2604(6) 0.0575(16) Uani 1 1 d .
S1 S 0.69335(12) 1.0532(2) -0.3709(3) 0.0557(8) Uani 1 1 d .
C23 C 0.7464(5) 1.1318(10) -0.3983(14) 0.074(4) Uani 1 1 d .
H23A H 0.7722 1.1008 -0.4545 0.110 Uiso 1 1 calc R
H23B H 0.7673 1.1509 -0.3087 0.110 Uiso 1 1 calc R
H23C H 0.7297 1.1882 -0.4473 0.110 Uiso 1 1 calc R
C24 C 0.6547(5) 1.1366(9) -0.2846(15) 0.084(4) Uani 1 1 d .
H24A H 0.6776 1.1570 -0.1981 0.126 Uiso 1 1 calc R
H24B H 0.6198 1.1069 -0.2632 0.126 Uiso 1 1 calc R
H24C H 0.6453 1.1921 -0.3447 0.126 Uiso 1 1 calc R
O12 O 0.7798(4) 0.6486(12) -0.2392(6) 0.0514(7) Uani 1 1 d .
S2 S 0.80738(11) 0.60201(19) -0.1301(2) 0.0514(7) Uani 1 1 d .
C25 C 0.7481(4) 0.5259(8) -0.1041(12) 0.058(3) Uani 1 1 d .
H25A H 0.7161 0.5655 -0.0858 0.087 Uiso 1 1 calc R
H25B H 0.7592 0.4836 -0.0248 0.087 Uiso 1 1 calc R
H25C H 0.7370 0.4877 -0.1878 0.087 Uiso 1 1 calc R
C26 C 0.8433(5) 0.5209(12) -0.2207(11) 0.079(4) Uani 1 1 d .
H26A H 0.8760 0.5522 -0.2519 0.118 Uiso 1 1 calc R
H26B H 0.8180 0.4973 -0.3015 0.118 Uiso 1 1 calc R
H26C H 0.8563 0.4673 -0.1598 0.118 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'
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'
S S 0.1246 0.1234 '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 O11 86.4(2) . .
N1 Cd1 N2 175.9(4) . 3_444
O11 Cd1 N2 97.7(2) . 3_444
N1 Cd1 O5 95.7(2) . .
O11 Cd1 O5 74.6(4) . .
N2 Cd1 O5 85.1(3) 3_444 .
N1 Cd1 O8 84.3(3) . .
O11 Cd1 O8 102.6(4) . .
N2 Cd1 O8 95.0(3) 3_444 .
O5 Cd1 O8 177.2(7) . .
N1 Cd1 O12 97.2(3) . .
O11 Cd1 O12 175.7(3) . .
N2 Cd1 O12 78.7(3) 3_444 .
O5 Cd1 O12 102.7(4) . .
O8 Cd1 O12 80.1(4) . .
C5 N1 C1 114.9(7) . .
C5 N1 Cd1 126.6(6) . .
C1 N1 Cd1 117.8(6) . .
C2 C1 N1 123.9(9) . .
C2 C1 H1 118.2 . .
N1 C1 H1 117.9 . .
C3 C2 C1 118.0(9) . .
C3 C2 H2 121.1 . .
C1 C2 H2 120.9 . .
C4 C3 C2 120.1(7) . .
C4 C3 C6 120.8(7) . .
C2 C3 C6 118.6(8) . .
C3 C4 C5 118.0(7) . .
C3 C4 H4 120.9 . .
C5 C4 H4 121.0 . .
N1 C5 C4 124.7(8) . .
N1 C5 H5 117.6 . .
C4 C5 H5 117.6 . .
C7 C6 C11 120.0 . .
C7 C6 C3 117.8(5) . .
C11 C6 C3 122.2(5) . .
C8 C7 C6 120.0 . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
O1 C8 C9 118.8(3) . .
O1 C8 C7 121.1(3) . .
C9 C8 C7 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 C18 122.7(5) . .
C10 C9 C18 117.3(5) . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
O3 C11 C10 120.8(4) . .
O3 C11 C6 119.1(4) . .
C10 C11 C6 120.0 . .
C8 O1 C12 115.4(6) . .
O1 C12 C13 102.5(8) . .
O1 C12 H12A 111.1 . .
C13 C12 H12A 111.3 . .
O1 C12 H12B 111.3 . .
C13 C12 H12B 111.3 . .
H12A C12 H12B 109.2 . .
C13 C14 H14C 109.9 . .
H14A C14 H14C 109.4 . .
H14B C14 H14C 109.4 . .
C15 O3 C11 122.8(7) . .
O3 C15 C16 122.5(12) . .
O3 C15 H15A 106.5 . .
C16 C15 H15A 106.6 . .
O3 C15 H15B 106.9 . .
C16 C15 H15B 106.8 . .
H15A C15 H15B 106.6 . .
C15 C16 O4 112.9(10) . .
C15 C16 C17 112.7(13) . .
O4 C16 C17 108.4(13) . .
C15 C16 H16 107.5 . .
O4 C16 H16 107.7 . .
C17 C16 H16 107.4 . .
C19 C18 C22 113.7(7) . .
C19 C18 C9 125.3(7) . .
C22 C18 C9 121.1(8) . .
C20 C19 C18 121.3(8) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 N2 121.7(9) . .
C19 C20 H20 119.1 . .
N2 C20 H20 119.2 . .
C21 N2 C20 119.3(7) . .
C21 N2 Cd1 120.6(5) . 3_556
C20 N2 Cd1 120.0(6) . 3_556
N2 C21 C22 123.7(8) . .
N2 C21 H21 118.3 . .
C22 C21 H21 118.0 . .
C21 C22 C18 120.0(9) . .
C21 C22 H22 120.1 . .
C18 C22 H22 119.9 . .
N3 O5 Cd1 117.3(9) . .
O6 N3 O7 112.6(11) . .
O6 N3 O5 126.0(10) . .
O7 N3 O5 120.4(9) . .
N4 O8 Cd1 124.3(8) . .
O8 N4 O10 123.1(10) . .
O8 N4 O9 112.1(8) . .
O10 N4 O9 124.6(11) . .
S1 O11 Cd1 138.3(4) . .
O11 S1 C23 108.7(5) . .
O11 S1 C24 105.7(6) . .
C23 S1 C24 95.3(6) . .
S1 C23 H23A 109.6 . .
S1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
S1 C23 H23C 109.4 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
S1 C24 H24A 109.7 . .
S1 C24 H24B 109.3 . .
H24A C24 H24B 109.5 . .
S1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
S2 O12 Cd1 127.0(7) . .
O12 S2 C26 98.2(6) . .
O12 S2 C25 95.0(7) . .
C26 S2 C25 97.7(6) . .
S2 C25 H25A 109.4 . .
S2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
S2 C25 H25C 109.6 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
S2 C26 H26A 109.6 . .
S2 C26 H26B 109.3 . .
H26A C26 H26B 109.5 . .
S2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.266(6) .
Cd1 O11 2.285(6) .
Cd1 N2 2.307(6) 3_444
Cd1 O5 2.395(6) .
Cd1 O8 2.423(7) .
Cd1 O12 2.622(15) .
N1 C5 1.300(10) .
N1 C1 1.386(13) .
C1 C2 1.375(11) .
C1 H1 0.9500 .
C2 C3 1.367(11) .
C2 H2 0.9500 .
C3 C4 1.348(14) .
C3 C6 1.561(8) .
C4 C5 1.413(9) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.3900 .
C6 C11 1.3900 .
C7 C8 1.3900 .
C7 H7 0.9500 .
C8 O1 1.387(10) .
C8 C9 1.3900 .
C9 C10 1.3900 .
C9 C18 1.462(8) .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 O3 1.356(9) .
O1 C12 1.465(9) .
C12 C13 1.501(15) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 H14A 0.9804 .
C14 H14B 0.9804 .
C14 H14C 0.9804 .
O3 C15 1.279(12) .
C15 C16 1.421(18) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O4 1.471(12) .
C16 C17 1.523(13) .
C16 H16 1.0000 .
O4 H4A 0.8412 .
C18 C19 1.422(12) .
C18 C22 1.430(11) .
C19 C20 1.348(11) .
C19 H19 0.9500 .
C20 N2 1.372(11) .
C20 H20 0.9500 .
N2 C21 1.261(12) .
N2 Cd1 2.307(6) 3_556
C21 C22 1.389(11) .
C21 H21 0.9500 .
C22 H22 0.9500 .
O5 N3 1.315(15) .
O6 N3 1.156(12) .
O7 N3 1.162(13) .
O8 N4 1.160(13) .
O9 N4 1.227(10) .
O10 N4 1.189(9) .
O11 S1 1.523(6) .
S1 C23 1.728(13) .
S1 C24 1.773(13) .
C23 H23A 0.9801 .
C23 H23B 0.9801 .
C23 H23C 0.9801 .
C24 H24A 0.9801 .
C24 H24B 0.9801 .
C24 H24C 0.9801 .
O12 S2 1.339(9) .
S2 C26 1.738(14) .
S2 C25 1.820(10) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
