#------------------------------------------------------------------------------
#$Date: 2021-04-27 12:19:09 +0300 (Tue, 27 Apr 2021) $
#$Revision: 264587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562160.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_1562160
loop_
_publ_author_name
'Tseng, Tien-Wen'
'Yang, Ming-Ling'
'Luo, Tzuoo-Tsair'
_publ_section_title
;
 A key route to designing huge eight-fold interpenetrated coordination
 networks with ths-type topology: Synthesis, structures, and topological
 characteristics
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              345
_journal_page_last               350
_journal_paper_doi               10.1016/j.jssc.2014.10.002
_journal_volume                  221
_journal_year                    2015
_chemical_formula_sum            'C22 H21.5 Cd Cl N3 O5.75'
_chemical_formula_weight         567.77
_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_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                 130.3030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1995(5)
_cell_length_b                   15.3403(5)
_cell_length_c                   16.6948(5)
_cell_measurement_reflns_used    4170
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.66
_cell_volume                     4335.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14334
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+9.0648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                3083
_reflns_number_total             3811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-221-345.cif
_cod_data_source_block           i11849
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C22 H21.50 Cd Cl N3 O5.75'
_cod_database_code               1562160
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.289507(17) 0.11932(2) 0.67000(2) 0.01920(14) Uani 1 1 d . . .
Cl1 Cl 0.38585(6) 0.11549(7) 0.86531(9) 0.0242(3) Uani 1 1 d . . .
O1 O 0.68422(19) 0.5948(2) 0.6685(3) 0.0352(9) Uani 1 1 d . . .
O2 O 0.69535(17) 0.4987(2) 0.5828(3) 0.0330(9) Uani 1 1 d . . .
N1 N 0.35219(18) 0.2040(2) 0.6269(3) 0.0161(8) Uani 1 1 d . . .
N2 N 0.35826(19) 0.0309(2) 0.6369(3) 0.0200(8) Uani 1 1 d . . .
N3 N 0.24642(19) 0.2649(2) 0.6396(3) 0.0202(8) Uani 1 1 d . . .
C1 C 0.4043(2) 0.1673(3) 0.6216(3) 0.0143(9) Uani 1 1 d . . .
C2 C 0.4530(2) 0.2174(3) 0.6148(3) 0.0179(10) Uani 1 1 d . . .
H2 H 0.4897 0.1905 0.6131 0.022 Uiso 1 1 calc R . .
C3 C 0.4467(2) 0.3080(3) 0.6103(3) 0.0161(9) Uani 1 1 d . . .
C4 C 0.3897(2) 0.3441(3) 0.6123(3) 0.0182(9) Uani 1 1 d . . .
H4 H 0.3821 0.4042 0.6069 0.022 Uiso 1 1 calc R . .
C5 C 0.3447(2) 0.2908(3) 0.6222(3) 0.0171(9) Uani 1 1 d . . .
C6 C 0.4066(2) 0.0697(3) 0.6249(3) 0.0183(10) Uani 1 1 d . . .
C7 C 0.4530(2) 0.0215(3) 0.6131(3) 0.0196(10) Uani 1 1 d . . .
H7 H 0.4863 0.0497 0.6057 0.024 Uiso 1 1 calc R . .
C8 C 0.4500(2) -0.0687(3) 0.6122(3) 0.0243(11) Uani 1 1 d . . .
H8 H 0.4805 -0.1018 0.6035 0.029 Uiso 1 1 calc R . .
C9 C 0.4004(3) -0.1084(3) 0.6245(4) 0.0260(11) Uani 1 1 d . . .
H9 H 0.3969 -0.1688 0.6244 0.031 Uiso 1 1 calc R . .
C10 C 0.3562(3) -0.0559(3) 0.6370(4) 0.0253(11) Uani 1 1 d . . .
H10 H 0.3233 -0.0827 0.6458 0.030 Uiso 1 1 calc R . .
C11 C 0.2855(2) 0.3257(3) 0.6302(3) 0.0178(9) Uani 1 1 d . . .
C12 C 0.2713(2) 0.4136(3) 0.6269(3) 0.0223(10) Uani 1 1 d . . .
H12 H 0.2990 0.4541 0.6201 0.027 Uiso 1 1 calc R . .
C13 C 0.2154(2) 0.4410(3) 0.6339(3) 0.0249(11) Uani 1 1 d . . .
H13 H 0.2049 0.5000 0.6320 0.030 Uiso 1 1 calc R . .
C14 C 0.1758(3) 0.3796(3) 0.6436(4) 0.0274(11) Uani 1 1 d . . .
H14 H 0.1379 0.3965 0.6484 0.033 Uiso 1 1 calc R . .
C15 C 0.1924(3) 0.2928(3) 0.6463(3) 0.0262(11) Uani 1 1 d . . .
H15 H 0.1652 0.2517 0.6531 0.031 Uiso 1 1 calc R . .
C16 C 0.4988(2) 0.3644(3) 0.6066(3) 0.0195(10) Uani 1 1 d . . .
C17 C 0.5365(2) 0.3318(3) 0.5699(4) 0.0255(11) Uani 1 1 d . . .
H17 H 0.5262 0.2753 0.5438 0.031 Uiso 1 1 calc R . .
C18 C 0.5886(3) 0.3836(3) 0.5727(4) 0.0272(11) Uani 1 1 d . . .
H18 H 0.6132 0.3616 0.5484 0.033 Uiso 1 1 calc R . .
C19 C 0.6047(2) 0.4679(3) 0.6111(3) 0.0224(10) Uani 1 1 d . . .
C20 C 0.5656(2) 0.5011(3) 0.6445(3) 0.0222(10) Uani 1 1 d . . .
H20 H 0.5745 0.5583 0.6683 0.027 Uiso 1 1 calc R . .
C21 C 0.5142(2) 0.4501(3) 0.6425(3) 0.0199(10) Uani 1 1 d . . .
H21 H 0.4890 0.4731 0.6655 0.024 Uiso 1 1 calc R . .
C22 C 0.6649(3) 0.5236(3) 0.6203(4) 0.0279(12) Uani 1 1 d . . .
O4 O 0.6369(2) 0.4184(3) 0.3977(3) 0.0589(12) Uani 1 1 d . . .
H101 H 0.6603 0.3775 0.3930 0.088 Uiso 1 1 d R . .
H102 H 0.6558 0.4242 0.4616 0.088 Uiso 1 1 d R . .
O5 O 0.2700(3) 0.3379(4) 0.1437(4) 0.0703(14) Uani 1 1 d . . .
H103 H 0.2246 0.3187 0.1218 0.106 Uiso 1 1 d R . .
H104 H 0.2870 0.3004 0.1236 0.106 Uiso 1 1 d R . .
O6 O 0.5000 0.6747(4) 0.7500 0.0628(18) Uani 1 2 d S . .
H105 H 0.5413 0.6454 0.8024 0.094 Uiso 0.50 1 d PR . .
H106 H 0.4590 0.6461 0.7335 0.094 Uiso 0.50 1 d PR . .
O7 O 0.4178(3) 0.2371(4) 0.2974(5) 0.102(2) Uani 1 1 d . . .
H107 H 0.4533 0.2625 0.2940 0.153 Uiso 1 1 d R . .
H108 H 0.3753 0.2728 0.2528 0.153 Uiso 1 1 d R . .
O8 O 0.6888(13) 0.3201(14) 0.4767(16) 0.088(7) Uani 0.25 1 d P . .
H109 H 0.7290 0.2849 0.5120 0.132 Uiso 0.25 1 d PR . .
H110 H 0.6660 0.3181 0.5038 0.132 Uiso 0.25 1 d PR . .
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'
Cl Cl 0.1484 0.1585 '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 O1 150.86(12) . 3_445
N1 Cd1 N3 69.20(12) . .
O1 Cd1 N3 83.53(13) 3_445 .
N1 Cd1 N2 69.05(13) . .
O1 Cd1 N2 133.98(13) 3_445 .
N3 Cd1 N2 136.87(12) . .
N1 Cd1 O2 133.56(12) . 3_445
O1 Cd1 O2 53.92(12) 3_445 3_445
N3 Cd1 O2 121.25(11) . 3_445
N2 Cd1 O2 81.88(12) . 3_445
N1 Cd1 Cl1 103.83(8) . .
O1 Cd1 Cl1 90.93(9) 3_445 .
N3 Cd1 Cl1 100.96(9) . .
N2 Cd1 Cl1 98.94(9) . .
O2 Cd1 Cl1 116.20(8) 3_445 .
N1 Cd1 C22 152.98(12) . 3_445
O1 Cd1 C22 27.16(14) 3_445 3_445
N3 Cd1 C22 104.67(13) . 3_445
N2 Cd1 C22 107.45(14) . 3_445
O2 Cd1 C22 26.90(13) 3_445 3_445
Cl1 Cd1 C22 103.17(10) . 3_445
C22 O1 Cd1 94.1(3) . 3
C22 O2 Cd1 90.1(3) . 3
C5 N1 C1 119.7(4) . .
C5 N1 Cd1 119.7(3) . .
C1 N1 Cd1 120.0(3) . .
C10 N2 C6 118.1(4) . .
C10 N2 Cd1 123.2(3) . .
C6 N2 Cd1 118.5(3) . .
C15 N3 C11 117.7(4) . .
C15 N3 Cd1 123.0(3) . .
C11 N3 Cd1 118.6(3) . .
N1 C1 C2 121.6(4) . .
N1 C1 C6 115.3(3) . .
C2 C1 C6 123.1(4) . .
C1 C2 C3 120.0(4) . .
C2 C3 C4 116.9(4) . .
C2 C3 C16 122.2(4) . .
C4 C3 C16 120.8(4) . .
C5 C4 C3 120.2(4) . .
N1 C5 C4 121.6(4) . .
N1 C5 C11 115.7(4) . .
C4 C5 C11 122.7(4) . .
N2 C6 C7 121.5(4) . .
N2 C6 C1 115.8(4) . .
C7 C6 C1 122.6(4) . .
C6 C7 C8 120.0(4) . .
C9 C8 C7 118.4(4) . .
C8 C9 C10 118.3(4) . .
N2 C10 C9 123.6(4) . .
N3 C11 C12 122.1(4) . .
N3 C11 C5 115.4(4) . .
C12 C11 C5 122.5(4) . .
C11 C12 C13 119.2(4) . .
C14 C13 C12 118.8(5) . .
C13 C14 C15 119.4(4) . .
N3 C15 C14 122.8(4) . .
C21 C16 C17 118.2(4) . .
C21 C16 C3 121.1(4) . .
C17 C16 C3 120.7(4) . .
C18 C17 C16 120.1(5) . .
C17 C18 C19 121.0(5) . .
C18 C19 C20 118.9(4) . .
C18 C19 C22 121.6(4) . .
C20 C19 C22 119.5(4) . .
C21 C20 C19 120.4(4) . .
C20 C21 C16 121.4(4) . .
O2 C22 O1 121.3(4) . .
O2 C22 C19 120.6(5) . .
O1 C22 C19 118.1(4) . .
O2 C22 Cd1 63.0(2) . 3
O1 C22 Cd1 58.8(2) . 3
C19 C22 Cd1 171.0(3) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.332(3) .
Cd1 O1 2.351(3) 3_445
Cd1 N3 2.352(4) .
Cd1 N2 2.359(4) .
Cd1 O2 2.445(3) 3_445
Cd1 Cl1 2.4877(11) .
Cd1 C22 2.743(5) 3_445
O1 C22 1.256(6) .
O1 Cd1 2.351(3) 3
O2 C22 1.241(6) .
O2 Cd1 2.445(3) 3
N1 C5 1.337(6) .
N1 C1 1.340(5) .
N2 C10 1.332(6) .
N2 C6 1.350(5) .
N3 C15 1.344(5) .
N3 C11 1.351(6) .
C1 C2 1.389(6) .
C1 C6 1.498(6) .
C2 C3 1.394(6) .
C3 C4 1.403(6) .
C3 C16 1.478(6) .
C4 C5 1.382(6) .
C5 C11 1.501(6) .
C6 C7 1.382(6) .
C7 C8 1.385(6) .
C8 C9 1.383(7) .
C9 C10 1.386(7) .
C11 C12 1.378(7) .
C12 C13 1.386(6) .
C13 C14 1.367(7) .
C14 C15 1.375(6) .
C16 C21 1.393(6) .
C16 C17 1.408(6) .
C17 C18 1.379(6) .
C18 C19 1.383(7) .
C19 C20 1.398(6) .
C19 C22 1.508(6) .
C20 C21 1.365(6) .
C22 Cd1 2.743(5) 3
