#------------------------------------------------------------------------------
#$Date: 2022-09-15 13:59:16 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277875 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000048.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_8000048
loop_
_publ_author_name
'Ryo Sekiya'
'Shin-ichi Nishikiori'
_publ_section_title
;
 A New Inclusion Compound Consisting of 2D Coordination Layers of
 [Cd(SCN)2]∞ and Pillars of Isonicotinamide Dimers
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              1076
_journal_paper_doi               10.1246/cl.2005.1076
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C21 H16 Cd Cl N6 O2 S2'
_chemical_formula_weight         596.4
_chemical_name_systematic
;
catena-bis(N-isonicotinamide)cadmium(II)
-bis(/m-thiocyanato-N,N',S,S')(9,10-dichloroanthracene)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             2005-04-18T17:02:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.459(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.2770(16)
_cell_length_b                   9.9276(4)
_cell_length_c                   16.2019(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      1.39
_cell_volume                     4705.7(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11907
_diffrn_reflns_theta_max         29.9
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9440
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+7.0612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1152
_refine_ls_wR_factor_obs         0.1115
_reflns_number_gt                5903
_reflns_number_total             6663
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum        'C21 H16 Cd1 Cl1 N6 O2 S2'
_cod_database_code               8000048
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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.78126(10) 0.2512(3) 0.3368(2) 0.0411(6) Uani 1 1 d . . .
C2 C 0.77901(10) 0.3732(3) 0.08534(19) 0.0381(5) Uani 1 1 d . . .
C11 C 0.32466(11) 0.3773(3) 0.1165(3) 0.0494(7) Uani 1 1 d . . .
H11 H 0.3032 0.3136 0.1118 0.059 Uiso 1 1 calc R . .
C12 C 0.36209(11) 0.3352(3) 0.1073(3) 0.0513(7) Uani 1 1 d . . .
H12 H 0.3658 0.2446 0.0978 0.062 Uiso 1 1 calc R . .
C13 C 0.39351(10) 0.4281(3) 0.1124(2) 0.0413(6) Uani 1 1 d . . .
C14 C 0.38606(14) 0.5608(4) 0.1239(4) 0.0648(11) Uani 1 1 d . . .
H14 H 0.4059 0.6273 0.1243 0.078 Uiso 1 1 calc R . .
C15 C 0.34882(14) 0.5940(4) 0.1349(4) 0.0685(12) Uani 1 1 d . . .
H15 H 0.3447 0.6839 0.145 0.082 Uiso 1 1 calc R . .
C16 C 0.43569(10) 0.3904(4) 0.1057(2) 0.0461(7) Uani 1 1 d . . .
C21 C 0.67015(11) 0.0862(3) 0.1975(2) 0.0471(7) Uani 1 1 d . . .
H21 H 0.6847 0.0098 0.2321 0.057 Uiso 1 1 calc R . .
C22 C 0.63005(11) 0.1278(3) 0.1952(2) 0.0465(7) Uani 1 1 d . . .
H22 H 0.6178 0.0801 0.2274 0.056 Uiso 1 1 calc R . .
C23 C 0.60832(9) 0.2413(3) 0.14416(19) 0.0370(5) Uani 1 1 d . . .
C24 C 0.62849(10) 0.3112(3) 0.0995(2) 0.0460(7) Uani 1 1 d . . .
H24 H 0.6153 0.3898 0.0663 0.055 Uiso 1 1 calc R . .
C25 C 0.66857(10) 0.2617(3) 0.1053(2) 0.0458(7) Uani 1 1 d . . .
H25 H 0.6819 0.3084 0.0748 0.055 Uiso 1 1 calc R . .
C26 C 0.56334(10) 0.2815(3) 0.1377(2) 0.0439(6) Uani 1 1 d . . .
N1 N 0.76452(11) 0.3527(3) 0.3384(2) 0.0516(6) Uani 1 1 d . . .
N2 N 0.76587(10) 0.2878(3) 0.11465(19) 0.0465(6) Uani 1 1 d . . .
N11 N 0.31833(8) 0.5045(3) 0.13189(19) 0.0436(5) Uani 1 1 d . . .
O11 O 0.44963(10) 0.4628(3) 0.0634(2) 0.0733(9) Uani 1 1 d . . .
N21 N 0.68895(8) 0.1511(2) 0.15229(17) 0.0376(5) Uani 1 1 d . . .
N22 N 0.54150(11) 0.3846(4) 0.0833(3) 0.0699(10) Uani 1 1 d . . .
H22A H 0.5155 0.4092 0.0773 0.084 Uiso 1 1 calc R . .
H22B H 0.5533 0.4272 0.0538 0.084 Uiso 1 1 calc R . .
N12 N 0.45564(11) 0.2776(4) 0.1470(2) 0.0627(9) Uani 1 1 d . . .
H12A H 0.4798 0.251 0.1454 0.075 Uiso 1 1 calc R . .
H12B H 0.4445 0.2303 0.1758 0.075 Uiso 1 1 calc R . .
O21 O 0.54798(8) 0.2168(3) 0.18150(17) 0.0547(6) Uani 1 1 d . . .
S1 S 0.80462(4) 0.10691(10) 0.33506(6) 0.0634(3) Uani 1 1 d . . .
S2 S 0.79799(4) 0.49218(10) 0.04330(6) 0.0632(3) Uani 1 1 d . . .
Cd1 Cd 0.754014(6) 0.070119(19) 0.147398(14) 0.03581(8) Uani 1 1 d . . .
C101 C 0.4612(2) 0.9097(6) 0.4580(4) 0.0694(19) Uani 0.633(5) 1 d PGU A 1
C102 C 0.42439(18) 0.8212(7) 0.4192(4) 0.0807(19) Uani 0.633(5) 1 d PGU A 1
H102 H 0.4007 0.8293 0.434 0.097 Uiso 0.633(5) 1 calc PR A 1
C103 C 0.4230(2) 0.7206(6) 0.3582(4) 0.107(3) Uani 0.633(5) 1 d PGU A 1
H103 H 0.3984 0.6613 0.3323 0.128 Uiso 0.633(5) 1 calc PR A 1
C104 C 0.4584(3) 0.7084(6) 0.3361(4) 0.118(4) Uani 0.633(5) 1 d PGU A 1
H104 H 0.4575 0.6411 0.2953 0.142 Uiso 0.633(5) 1 calc PR A 1
C105 C 0.4952(2) 0.7969(7) 0.3749(4) 0.094(2) Uani 0.633(5) 1 d PGU A 1
H105 H 0.5188 0.7888 0.3601 0.112 Uiso 0.633(5) 1 calc PR A 1
C106 C 0.49655(19) 0.8976(6) 0.4359(4) 0.0677(19) Uani 0.633(5) 1 d PGU . 1
C107 C 0.4660(3) 1.0148(11) 0.5236(6) 0.070(2) Uani 0.633(5) 1 d PU . 1
Cl1 Cl 0.42148(9) 1.0304(3) 0.55190(19) 0.0943(10) Uani 0.633(5) 1 d PU A 1
C201 C 0.4568(3) 0.9534(12) 0.4840(8) 0.071(3) Uani 0.367(5) 1 d PGU A 2
C202 C 0.4134(3) 0.9083(11) 0.4634(9) 0.112(5) Uani 0.367(5) 1 d PGU A 2
H202 H 0.3982 0.8471 0.4148 0.134 Uiso 0.367(5) 1 calc PR A 2
C203 C 0.3929(3) 0.9548(14) 0.5153(11) 0.130(7) Uani 0.367(5) 1 d PGU A 2
H203 H 0.3639 0.9246 0.5015 0.156 Uiso 0.367(5) 1 calc PR A 2
C204 C 0.4158(4) 1.0463(15) 0.5878(10) 0.130(7) Uani 0.367(5) 1 d PGU A 2
H204 H 0.402 1.0773 0.6225 0.157 Uiso 0.367(5) 1 calc PR A 2
C205 C 0.4591(4) 1.0913(13) 0.6084(8) 0.101(4) Uani 0.367(5) 1 d PGU A 2
H205 H 0.4744 1.1525 0.6569 0.121 Uiso 0.367(5) 1 calc PR A 2
C206 C 0.4796(3) 1.0449(12) 0.5565(8) 0.077(4) Uani 0.367(5) 1 d PGU . 2
C207 C 0.4761(6) 0.9097(18) 0.4329(14) 0.078(4) Uani 0.367(5) 1 d PU . 2
Cl2 Cl 0.4495(2) 0.7900(8) 0.3418(5) 0.156(3) Uani 0.367(5) 1 d PU A 2
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 0 '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 0.006 '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'
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'
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 C1 S1 179.4(3) . .
N2 C2 S2 179.1(3) . .
N11 C11 C12 122.6(3) . .
C13 C12 C11 119.4(3) . .
C12 C13 C14 118.3(3) . .
C12 C13 C16 122.7(3) . .
C14 C13 C16 119.0(3) . .
C13 C14 C15 118.7(3) . .
N11 C15 C14 123.6(3) . .
O11 C16 N12 123.5(3) . .
O11 C16 C13 120.5(3) . .
N12 C16 C13 115.9(3) . .
N21 C21 C22 122.7(3) . .
C21 C22 C23 119.0(3) . .
C22 C23 C24 118.4(2) . .
C22 C23 C26 118.6(2) . .
C24 C23 C26 123.0(3) . .
C25 C24 C23 118.5(3) . .
N21 C25 C24 123.2(3) . .
O21 C26 N22 122.7(3) . .
O21 C26 C23 119.5(3) . .
N22 C26 C23 117.7(3) . .
C1 N1 Cd1 168.4(3) . 4_655
C2 N2 Cd1 157.4(2) . .
C11 N11 C15 117.2(3) . .
C11 N11 Cd1 121.10(19) . 3_455
C15 N11 Cd1 121.7(2) . 3_455
C25 N21 C21 118.0(2) . .
C25 N21 Cd1 119.54(18) . .
C21 N21 Cd1 122.35(19) . .
C1 S1 Cd1 95.24(11) . .
C2 S2 Cd1 98.17(10) . 7_655
N1 Cd1 N2 173.11(11) 4_645 .
N1 Cd1 N21 91.29(9) 4_645 .
N2 Cd1 N21 87.05(9) . .
N1 Cd1 N11 92.96(10) 4_645 3_545
N2 Cd1 N11 88.34(9) . 3_545
N21 Cd1 N11 174.62(9) . 3_545
N1 Cd1 S1 93.89(8) 4_645 .
N2 Cd1 S1 92.81(7) . .
N21 Cd1 S1 90.34(6) . .
N11 Cd1 S1 92.66(7) 3_545 .
N1 Cd1 S2 81.23(8) 4_645 7_655
N2 Cd1 S2 92.10(7) . 7_655
N21 Cd1 S2 91.03(6) . 7_655
N11 Cd1 S2 86.36(7) 3_545 7_655
S1 Cd1 S2 174.96(3) . 7_655
C102 C101 C106 120 . .
C102 C101 C107 123.8(6) . .
C106 C101 C107 116.2(6) . .
C103 C102 C101 120 . .
C104 C103 C102 120 . .
C103 C104 C105 120 . .
C104 C105 C106 120 . .
C105 C106 C101 120 . .
C105 C106 C107 120.1(5) . 5_676
C101 C106 C107 119.9(5) . 5_676
C106 C107 C101 123.9(7) 5_676 .
C106 C107 Cl1 119.7(8) 5_676 .
C101 C107 Cl1 116.4(8) . .
C207 C201 C202 119.8(10) . .
C207 C201 C206 120.2(10) . .
C202 C201 C206 120 . .
C203 C202 C201 120 . .
C204 C203 C202 120 . .
C203 C204 C205 120 . .
C206 C205 C204 120 . .
C205 C206 C201 120 . .
C205 C206 C207 125.5(11) . 5_676
C201 C206 C207 114.4(11) . 5_676
C201 C207 C206 125.3(13) . 5_676
C201 C207 Cl2 122.4(13) . .
C206 C207 Cl2 112.3(16) 5_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.157(4) .
C1 S1 1.637(3) .
C2 N2 1.155(4) .
C2 S2 1.633(3) .
C11 N11 1.323(4) .
C11 C12 1.388(4) .
C12 C13 1.367(4) .
C13 C14 1.370(4) .
C13 C16 1.506(4) .
C14 C15 1.373(5) .
C15 N11 1.332(4) .
C16 O11 1.226(4) .
C16 N12 1.311(4) .
C21 N21 1.334(4) .
C21 C22 1.380(4) .
C22 C23 1.380(4) .
C23 C24 1.385(4) .
C23 C26 1.503(3) .
C24 C25 1.382(4) .
C25 N21 1.324(4) .
C26 O21 1.234(4) .
C26 N22 1.320(4) .
N1 Cd1 2.286(3) 4_655
N2 Cd1 2.304(3) .
N11 Cd1 2.363(2) 3_455
N21 Cd1 2.346(2) .
S1 Cd1 2.7081(9) .
S2 Cd1 2.7977(9) 7_655
Cd1 N1 2.286(3) 4_645
Cd1 N11 2.363(2) 3_545
Cd1 S2 2.7977(9) 7_655
C101 C102 1.39 .
C101 C106 1.39 .
C101 C107 1.442(10) .
C102 C103 1.39 .
C103 C104 1.39 .
C104 C105 1.39 .
C105 C106 1.39 .
C106 C107 1.400(12) 5_676
C107 C106 1.400(14) 5_676
C107 Cl1 1.755(10) .
C201 C207 1.34(2) .
C201 C202 1.39 .
C201 C206 1.39 .
C202 C203 1.39 .
C203 C204 1.39 .
C204 C205 1.39 .
C205 C206 1.39 .
C206 C207 1.47(2) 5_676
C207 C206 1.47(2) 5_676
C207 Cl2 1.769(19) .
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
_geom_hbond_publ_flag
N12 H12A O21 0.860(4) 2.082(3) 2.913(5) 161.3(3) 1_555 yes
N12 H12B O21 0.860(4) 2.208(3) 2.901(5) 137.6(3) 2_655 yes
N22 H22A O11 0.860(4) 2.159(4) 3.019(5) 177.7(3) 1_555 yes
N22 H22B O11 0.860(5) 2.153(4) 2.950(6) 154.0(3) 5_665 yes
