#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:51:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349810.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_4349810
loop_
_publ_author_name
'Beheshti, Azizolla'
'Hashemi, Faezeh'
'Behvandi, Fatemeh'
'Mayer, Peter'
'Atzei, Davide'
_publ_section_title
;
 Selective high adsorption capacity for Congo red dye of a new 3D
 supramolecular complex and its magnetic hybrid
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              694
_journal_paper_doi               10.1039/C7QI00728K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C23 H32 Cd2 Cl4 N8'
_chemical_formula_sum            'C23 H32 Cd2 Cl4 N8'
_chemical_formula_weight         787.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                Cd2_Cl4_C23H32N8_tv190_behesti
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-23 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0352(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7179(6)
_cell_length_b                   9.1613(3)
_cell_length_c                   17.4139(6)
_cell_measurement_reflns_used    8773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3983
_cell_measurement_theta_min      2.9396
_cell_volume                     2955.31(17)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18299
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.237
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0192
_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)+(0.0228P)²+5.3072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2695
_reflns_number_total             3036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qi00728k2.cif
_cod_data_source_block           tv190
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4349810
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.25925(11) 0.5251(2) 0.23193(14) 0.0193(5) Uani 1 1 d . . .
H1A H 0.2623 0.5427 0.1777 0.029 Uiso 1 1 calc R U .
H1B H 0.2629 0.6182 0.2608 0.029 Uiso 1 1 calc R U .
H1C H 0.2129 0.4787 0.2260 0.029 Uiso 1 1 calc R U .
C2 C 0.31962(11) 0.4270(2) 0.27963(13) 0.0146(4) Uani 1 1 d . . .
C3 C 0.35274(12) 0.4175(3) 0.36474(13) 0.0189(5) Uani 1 1 d . . .
H3 H 0.3412 0.4729 0.4047 0.023 Uiso 1 1 calc R U .
C4 C 0.40517(11) 0.3119(2) 0.37872(13) 0.0163(4) Uani 1 1 d . . .
C5 C 0.45963(13) 0.2581(3) 0.45633(14) 0.0241(5) Uani 1 1 d . . .
H5A H 0.4551 0.1520 0.4600 0.036 Uiso 1 1 calc R U .
H5B H 0.4513 0.3048 0.5030 0.036 Uiso 1 1 calc R U .
H5C H 0.5082 0.2822 0.4570 0.036 Uiso 1 1 calc R U .
C6 C 0.44813(12) -0.1497(3) 0.34139(14) 0.0210(5) Uani 1 1 d . . .
H6A H 0.4455 -0.2565 0.3423 0.031 Uiso 1 1 calc R U .
H6B H 0.4224 -0.1085 0.3755 0.031 Uiso 1 1 calc R U .
H6C H 0.4988 -0.1190 0.3626 0.031 Uiso 1 1 calc R U .
C7 C 0.41422(11) -0.0966(2) 0.25564(13) 0.0152(4) Uani 1 1 d . . .
C8 C 0.37614(11) -0.1716(2) 0.18590(14) 0.0176(4) Uani 1 1 d . . .
H8 H 0.3657 -0.2731 0.1816 0.021 Uiso 1 1 calc R U .
C9 C 0.35567(11) -0.0696(2) 0.12235(14) 0.0154(4) Uani 1 1 d . . .
C10 C 0.31381(12) -0.0980(3) 0.03449(14) 0.0226(5) Uani 1 1 d . . .
H10A H 0.3340 -0.0401 0.0002 0.034 Uiso 1 1 calc R U .
H10B H 0.2632 -0.0705 0.0229 0.034 Uiso 1 1 calc R U .
H10C H 0.3166 -0.2019 0.0227 0.034 Uiso 1 1 calc R U .
C11 C 0.45229(10) 0.1663(2) 0.28489(12) 0.0112(4) Uani 1 1 d . . .
H11 H 0.4844 0.1235 0.3376 0.013 Uiso 1 1 calc R U .
C12 C 0.5000 0.2556(3) 0.2500 0.0100(6) Uani 1 2 d S T P
H12A H 0.5312 0.3195 0.2937 0.012 Uiso 0.5 1 calc R U P
H12B H 0.4688 0.3194 0.2063 0.012 Uiso 0.5 1 calc R U P
N1 N 0.34930(9) 0.33251(19) 0.24233(10) 0.0118(3) Uani 1 1 d . . .
N2 N 0.40099(9) 0.26051(19) 0.30395(10) 0.0122(4) Uani 1 1 d . . .
N3 N 0.41574(9) 0.04539(18) 0.23298(10) 0.0110(3) Uani 1 1 d . . .
N4 N 0.37987(9) 0.06417(19) 0.15043(10) 0.0124(4) Uani 1 1 d . . .
Cl1 Cl 0.19359(3) 0.26321(6) 0.06055(3) 0.01674(11) Uani 1 1 d . . .
Cl2 Cl 0.39540(3) 0.50203(6) 0.08947(3) 0.01886(12) Uani 1 1 d . . .
Cd1 Cd 0.32657(2) 0.28708(2) 0.10080(2) 0.01261(6) 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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 110.57(19) . .
N1 C2 C1 121.25(19) . .
C3 C2 C1 128.2(2) . .
C4 C3 C2 106.29(19) . .
C4 C3 H3 126.9 . .
C2 C3 H3 126.9 . .
N2 C4 C3 106.18(18) . .
N2 C4 C5 122.77(19) . .
C3 C4 C5 131.0(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 106.31(19) . .
N3 C7 C6 123.6(2) . .
C8 C7 C6 130.1(2) . .
C7 C8 C9 106.73(19) . .
C7 C8 H8 126.6 . .
C9 C8 H8 126.6 . .
N4 C9 C8 110.55(19) . .
N4 C9 C10 122.33(19) . .
C8 C9 C10 127.1(2) . .
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 . .
N2 C11 N3 111.04(16) . .
N2 C11 C12 110.28(17) . .
N3 C11 C12 113.79(16) . .
N2 C11 H11 107.1 . .
N3 C11 H11 107.1 . .
C12 C11 H11 107.1 . .
C11 C12 C11 115.0(2) . 2_655
C11 C12 H12A 108.5 . .
C11 C12 H12A 108.5 2_655 .
C11 C12 H12B 108.5 . .
C11 C12 H12B 108.5 2_655 .
H12A C12 H12B 107.5 . .
C2 N1 N2 105.33(16) . .
C2 N1 Cd1 131.20(14) . .
N2 N1 Cd1 123.46(12) . .
C4 N2 N1 111.60(17) . .
C4 N2 C11 127.30(17) . .
N1 N2 C11 119.79(16) . .
C7 N3 N4 111.52(17) . .
C7 N3 C11 127.04(17) . .
N4 N3 C11 121.39(16) . .
C9 N4 N3 104.89(17) . .
C9 N4 Cd1 127.35(13) . .
N3 N4 Cd1 120.18(12) . .
Cd1 Cl1 Cd1 94.165(17) . 7
N4 Cd1 N1 82.42(6) . .
N4 Cd1 Cl2 123.14(4) . .
N1 Cd1 Cl2 91.72(4) . .
N4 Cd1 Cl1 109.09(4) . .
N1 Cd1 Cl1 96.52(4) . .
Cl2 Cd1 Cl1 127.745(19) . .
N4 Cd1 Cl1 97.01(4) . 7
N1 Cd1 Cl1 177.64(4) . 7
Cl2 Cd1 Cl1 86.677(17) . 7
Cl1 Cd1 Cl1 85.835(17) . 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.495(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N1 1.332(3) .
C2 C3 1.403(3) .
C3 C4 1.375(3) .
C3 H3 0.9500 .
C4 N2 1.360(3) .
C4 C5 1.493(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.493(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 N3 1.363(3) .
C7 C8 1.373(3) .
C8 C9 1.398(3) .
C8 H8 0.9500 .
C9 N4 1.345(3) .
C9 C10 1.492(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N2 1.452(3) .
C11 N3 1.455(3) .
C11 C12 1.521(2) .
C11 H11 1.0000 .
C12 C11 1.521(2) 2_655
C12 H12A 0.9900 .
C12 H12B 0.9900 .
N1 N2 1.370(2) .
N1 Cd1 2.3856(17) .
N3 N4 1.378(2) .
N4 Cd1 2.3236(17) .
Cl1 Cd1 2.4810(5) .
Cl1 Cd1 2.7386(5) 7
Cl2 Cd1 2.4376(5) .
Cd1 Cl1 2.7386(5) 7
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_4
N1 C2 C3 C4 0.3(3) .
C1 C2 C3 C4 -180.0(2) .
C2 C3 C4 N2 -1.3(2) .
C2 C3 C4 C5 177.2(2) .
N3 C7 C8 C9 0.0(2) .
C6 C7 C8 C9 179.3(2) .
C7 C8 C9 N4 0.2(2) .
C7 C8 C9 C10 179.5(2) .
N2 C11 C12 C11 -170.65(18) 2_655
N3 C11 C12 C11 -45.11(12) 2_655
C3 C2 N1 N2 0.9(2) .
C1 C2 N1 N2 -178.92(18) .
C3 C2 N1 Cd1 -177.79(14) .
C1 C2 N1 Cd1 2.4(3) .
C3 C4 N2 N1 1.9(2) .
C5 C4 N2 N1 -176.7(2) .
C3 C4 N2 C11 168.7(2) .
C5 C4 N2 C11 -10.0(3) .
C2 N1 N2 C4 -1.8(2) .
Cd1 N1 N2 C4 177.03(13) .
C2 N1 N2 C11 -169.62(18) .
Cd1 N1 N2 C11 9.2(2) .
N3 C11 N2 C4 131.8(2) .
C12 C11 N2 C4 -101.1(2) .
N3 C11 N2 N1 -62.4(2) .
C12 C11 N2 N1 64.7(2) .
C8 C7 N3 N4 -0.2(2) .
C6 C7 N3 N4 -179.50(18) .
C8 C7 N3 C11 -177.40(18) .
C6 C7 N3 C11 3.3(3) .
N2 C11 N3 C7 -105.5(2) .
C12 C11 N3 C7 129.4(2) .
N2 C11 N3 N4 77.6(2) .
C12 C11 N3 N4 -47.6(2) .
C8 C9 N4 N3 -0.3(2) .
C10 C9 N4 N3 -179.60(19) .
C8 C9 N4 Cd1 -149.30(14) .
C10 C9 N4 Cd1 31.4(3) .
C7 N3 N4 C9 0.3(2) .
C11 N3 N4 C9 177.69(17) .
C7 N3 N4 Cd1 152.03(13) .
C11 N3 N4 Cd1 -30.6(2) .
