#------------------------------------------------------------------------------
#$Date: 2024-02-05 07:09:33 +0200 (Mon, 05 Feb 2024) $
#$Revision: 289669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570913.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_1570913
loop_
_publ_author_name
'Lin, Shu-Yu'
'Shen, Yi-Lin'
'Chen, Wei-Hao'
'Govindaraj, Manivannan'
'Chen, Jhy-Der'
_publ_section_title
;
 Cu(II) Coordination Polymers Containing Mixed Ligands with Different
 Flexibilities: Structural Diversity and Iodine Adsorption.
;
_journal_issue                   2
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              311
_journal_paper_doi               10.3390/molecules29020311
_journal_volume                  29
_journal_year                    2024
_chemical_formula_sum            'C40 H38 Cu4 N4 O16'
_chemical_formula_weight         1084.90
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.2248(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5969(4)
_cell_length_b                   13.9067(4)
_cell_length_c                   17.6110(5)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.00
_cell_volume                     4064.73(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.7397
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0265
_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)+(0.0330P)²+9.2346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4531
_reflns_number_total             5049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570913
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.787
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81103(2) 0.82638(2) 0.49327(2) 0.01949(7) Uani 1 1 d . . . . .
Cu2 Cu 0.84620(2) 0.61142(2) 0.40766(2) 0.01942(7) Uani 1 1 d . . . . .
O1 O 0.71720(10) 0.91551(12) 0.43070(9) 0.0329(3) Uani 1 1 d . . . . .
O2 O 0.94174(9) 0.69342(11) 0.41125(10) 0.0311(3) Uani 1 1 d . . . . .
O3 O 0.90675(9) 0.84639(11) 0.43265(10) 0.0336(4) Uani 1 1 d . . . . .
O4 O 1.26066(8) 1.01718(10) 0.39355(9) 0.0262(3) Uani 1 1 d . . . . .
O5 O 1.14510(8) 1.07344(11) 0.44169(9) 0.0295(3) Uani 1 1 d . . . . .
O6 O 1.15482(9) 0.64459(10) 0.21976(8) 0.0273(3) Uani 1 1 d . . . . .
O7 O 1.24833(10) 0.75802(13) 0.20675(9) 0.0355(4) Uani 1 1 d . . . . .
O8 O 0.77259(8) 0.71445(9) 0.43580(8) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.42085(10) 0.99711(12) 0.41133(11) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.66700(11) 0.98686(14) 0.32677(11) 0.0317(4) Uani 1 1 d . . . . .
H2A H 0.6668 1.0368 0.2980 0.038 Uiso 1 1 calc R U . . .
C1 C 0.39967(14) 0.91859(18) 0.45037(14) 0.0340(5) Uani 1 1 d . . . . .
H1B H 0.3531 0.9203 0.4795 0.041 Uiso 1 1 calc R U . . .
C2 C 0.44449(17) 0.83523(18) 0.44889(17) 0.0423(6) Uani 1 1 d . . . . .
H2B H 0.4285 0.7817 0.4767 0.051 Uiso 1 1 calc R U . . .
C3 C 0.51356(16) 0.83252(17) 0.40547(15) 0.0381(5) Uani 1 1 d . . . . .
H3A H 0.5445 0.7768 0.4037 0.046 Uiso 1 1 calc R U . . .
C4 C 0.53665(12) 0.91259(16) 0.36475(13) 0.0272(4) Uani 1 1 d . . . . .
C5 C 0.48831(12) 0.99372(15) 0.36999(13) 0.0280(4) Uani 1 1 d . . . . .
H5A H 0.5036 1.0485 0.3434 0.034 Uiso 1 1 calc R U . . .
C6 C 0.60875(13) 0.91094(18) 0.31310(14) 0.0329(5) Uani 1 1 d . . . . .
H6A H 0.6357 0.8494 0.3187 0.039 Uiso 1 1 calc R U . . .
H6B H 0.5901 0.9156 0.2610 0.039 Uiso 1 1 calc R U . . .
C7 C 0.72076(13) 0.98073(16) 0.38297(13) 0.0288(4) Uani 1 1 d . . . . .
C8 C 0.78617(15) 1.05650(19) 0.38404(15) 0.0377(5) Uani 1 1 d . . . . .
H8A H 0.8166 1.0509 0.4310 0.045 Uiso 1 1 calc R U . . .
H8B H 0.7613 1.1196 0.3832 0.045 Uiso 1 1 calc R U . . .
C9 C 0.84375(17) 1.0482(2) 0.31731(17) 0.0489(7) Uani 1 1 d . . . . .
H9A H 0.8145 1.0470 0.2695 0.059 Uiso 1 1 calc R U . A 1
H9B H 0.8761 0.9903 0.3213 0.059 Uiso 1 1 calc R U . A 1
C10 C 0.8992(4) 1.1427(5) 0.3235(4) 0.0419(14) Uani 0.5 1 d . . P B 1
H10A H 0.8647 1.1988 0.3279 0.050 Uiso 0.5 1 calc R U P B 1
H10B H 0.9317 1.1387 0.3692 0.050 Uiso 0.5 1 calc R U P B 1
C11 C 0.9544(3) 1.1557(4) 0.2554(3) 0.0410(11) Uani 0.5 1 d . . P B 1
H11A H 0.9376 1.2169 0.2341 0.049 Uiso 0.5 1 calc R U P B 1
H11B H 0.9356 1.1075 0.2197 0.049 Uiso 0.5 1 calc R U P B 1
C10' C 0.9202(4) 1.1036(5) 0.3167(4) 0.0421(14) Uani 0.5 1 d . . P B 2
H10C H 0.9484 1.0912 0.3641 0.051 Uiso 0.5 1 calc R U P B 2
H10D H 0.9069 1.1715 0.3157 0.051 Uiso 0.5 1 calc R U P B 2
C11' C 0.9781(3) 1.0832(4) 0.2515(4) 0.0428(13) Uani 0.5 1 d . . P B 2
H11C H 0.9626 1.0196 0.2341 0.051 Uiso 0.5 1 calc R U P B 2
H11D H 0.9607 1.1270 0.2118 0.051 Uiso 0.5 1 calc R U P B 2
C12 C 0.95333(11) 0.78223(14) 0.40951(11) 0.0211(4) Uani 1 1 d . . . . .
C13 C 1.03335(11) 0.81439(14) 0.37902(11) 0.0209(4) Uani 1 1 d . . . . .
C14 C 1.06841(11) 0.89990(14) 0.40329(11) 0.0219(4) Uani 1 1 d . . . . .
H14A H 1.0410 0.9404 0.4364 0.026 Uiso 1 1 calc R U . . .
C15 C 1.14494(11) 0.92434(14) 0.37757(11) 0.0199(4) Uani 1 1 d . . . . .
C16 C 1.18448(11) 0.86569(14) 0.32572(11) 0.0215(4) Uani 1 1 d . . . . .
H16A H 1.2356 0.8825 0.3087 0.026 Uiso 1 1 calc R U . . .
C17 C 1.14825(11) 0.78211(13) 0.29913(11) 0.0199(4) Uani 1 1 d . . . . .
C18 C 1.07341(11) 0.75588(14) 0.32734(11) 0.0222(4) Uani 1 1 d . . . . .
H18A H 1.0498 0.6986 0.3115 0.027 Uiso 1 1 calc R U . . .
C19 C 1.18677(11) 1.01299(13) 0.40624(11) 0.0196(4) Uani 1 1 d . . . . .
C20 C 1.18733(12) 0.72333(14) 0.23737(11) 0.0211(4) Uani 1 1 d . . . . .
H8C H 0.7554(18) 0.730(2) 0.3990(18) 0.042(9) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O3 Cu1 O5 85.16(6) . 5_776 ?
O3 Cu1 O8 168.33(7) . 7_666 ?
O5 Cu1 O8 95.56(6) 5_776 7_666 ?
O3 Cu1 O8 95.47(6) . . ?
O5 Cu1 O8 173.29(7) 5_776 . ?
O8 Cu1 O8 82.47(6) 7_666 . ?
O3 Cu1 O1 102.50(7) . . ?
O5 Cu1 O1 98.59(7) 5_776 . ?
O8 Cu1 O1 88.94(6) 7_666 . ?
O8 Cu1 O1 87.81(6) . . ?
O3 Cu1 Cu1 135.52(5) . 7_666 ?
O5 Cu1 Cu1 136.54(5) 5_776 7_666 ?
O8 Cu1 Cu1 41.33(4) 7_666 7_666 ?
O8 Cu1 Cu1 41.15(4) . 7_666 ?
O1 Cu1 Cu1 87.83(4) . 7_666 ?
O4 Cu2 O8 94.00(6) 3_445 . ?
O4 Cu2 O2 171.13(6) 3_445 . ?
O8 Cu2 O2 94.14(6) . . ?
O4 Cu2 N1 85.47(7) 3_445 3_545 ?
O8 Cu2 N1 163.24(7) . 3_545 ?
O2 Cu2 N1 87.74(7) . 3_545 ?
O4 Cu2 O6 90.46(6) 3_445 2_755 ?
O8 Cu2 O6 95.67(6) . 2_755 ?
O2 Cu2 O6 85.24(7) . 2_755 ?
N1 Cu2 O6 101.08(7) 3_545 2_755 ?
C7 O1 Cu1 133.98(15) . . ?
C12 O2 Cu2 134.48(14) . . ?
C12 O3 Cu1 125.92(14) . . ?
C19 O4 Cu2 136.43(13) . 3 ?
C19 O5 Cu1 124.53(13) . 5_776 ?
C20 O6 Cu2 114.70(12) . 2_755 ?
Cu2 O8 Cu1 113.35(7) . 7_666 ?
Cu2 O8 Cu1 120.78(7) . . ?
Cu1 O8 Cu1 97.53(6) 7_666 . ?
Cu2 O8 H8C 104(2) . . ?
Cu1 O8 H8C 112(2) 7_666 . ?
Cu1 O8 H8C 110(2) . . ?
C1 N1 C5 118.20(19) . . ?
C1 N1 Cu2 119.82(15) . 3_455 ?
C5 N1 Cu2 121.70(15) . 3_455 ?
C7 N2 C6 121.4(2) . . ?
C7 N2 H2A 119.3 . . ?
C6 N2 H2A 119.3 . . ?
N1 C1 C2 122.3(2) . . ?
N1 C1 H1B 118.9 . . ?
C2 C1 H1B 118.9 . . ?
C1 C2 C3 118.9(2) . . ?
C1 C2 H2B 120.6 . . ?
C3 C2 H2B 120.6 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 117.4(2) . . ?
C3 C4 C6 121.6(2) . . ?
C5 C4 C6 120.9(2) . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 114.78(19) . . ?
N2 C6 H6A 108.6 . . ?
C4 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C4 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 N2 121.2(2) . . ?
O1 C7 C8 122.5(2) . . ?
N2 C7 C8 116.3(2) . . ?
C7 C8 C9 113.0(2) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10' C9 C8 120.3(3) . . ?
C8 C9 C10 104.3(3) . . ?
C8 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C11 C10 C9 113.0(5) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C11 134.4(7) . 2_755 ?
C10 C11 H11A 103.6 . . ?
C11 C11 H11A 103.6 2_755 . ?
C10 C11 H11B 103.6 . . ?
C11 C11 H11B 103.6 2_755 . ?
H11A C11 H11B 105.3 . . ?
C9 C10' C11' 116.7(5) . . ?
C9 C10' H10C 108.1 . . ?
C11' C10' H10C 108.1 . . ?
C9 C10' H10D 108.1 . . ?
C11' C10' H10D 108.1 . . ?
H10C C10' H10D 107.3 . . ?
C11' C11' C10' 133.3(12) 2_755 . ?
C11' C11' H11C 103.9 2_755 . ?
C10' C11' H11C 103.9 . . ?
C11' C11' H11D 103.9 2_755 . ?
C10' C11' H11D 103.9 . . ?
H11C C11' H11D 105.4 . . ?
O3 C12 O2 126.98(17) . . ?
O3 C12 C13 116.92(17) . . ?
O2 C12 C13 116.05(17) . . ?
C14 C13 C18 120.04(17) . . ?
C14 C13 C12 120.94(17) . . ?
C18 C13 C12 119.00(17) . . ?
C13 C14 C15 119.34(17) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 120.25(17) . . ?
C16 C15 C19 118.92(16) . . ?
C14 C15 C19 120.82(17) . . ?
C17 C16 C15 120.48(17) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 119.07(17) . . ?
C18 C17 C20 120.22(17) . . ?
C16 C17 C20 120.63(16) . . ?
C17 C18 C13 120.72(17) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
O4 C19 O5 126.92(17) . . ?
O4 C19 C15 115.55(16) . . ?
O5 C19 C15 117.50(16) . . ?
O7 C20 O6 125.33(18) . . ?
O7 C20 C17 117.03(17) . . ?
O6 C20 C17 117.62(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.9377(14) . ?
Cu1 O5 1.9434(14) 5_776 ?
Cu1 O8 1.9551(13) 7_666 ?
Cu1 O8 1.9620(13) . ?
Cu1 O1 2.2720(16) . ?
Cu1 Cu1 2.9456(4) 7_666 ?
Cu2 O4 1.9473(13) 3_445 ?
Cu2 O8 1.9482(13) . ?
Cu2 O2 1.9539(14) . ?
Cu2 N1 2.0164(17) 3_545 ?
Cu2 O6 2.2909(15) 2_755 ?
O1 C7 1.238(3) . ?
O2 C12 1.250(2) . ?
O3 C12 1.250(2) . ?
O4 C19 1.249(2) . ?
O4 Cu2 1.9473(13) 3 ?
O5 C19 1.256(2) . ?
O5 Cu1 1.9434(14) 5_776 ?
O6 C20 1.259(2) . ?
O6 Cu2 2.2909(15) 2_755 ?
O7 C20 1.246(2) . ?
O8 Cu1 1.9551(13) 7_666 ?
O8 H8C 0.74(3) . ?
N1 C1 1.338(3) . ?
N1 C5 1.339(3) . ?
N1 Cu2 2.0164(17) 3_455 ?
N2 C7 1.333(3) . ?
N2 C6 1.451(3) . ?
N2 H2A 0.8600 . ?
C1 C2 1.378(3) . ?
C1 H1B 0.9300 . ?
C2 C3 1.381(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.380(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(3) . ?
C4 C6 1.506(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.513(3) . ?
C8 C9 1.522(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10' 1.485(7) . ?
C9 C10 1.608(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.523(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.525(10) 2_755 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10' C11' 1.526(8) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11' C11' 0.729(9) 2_755 ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12 C13 1.502(2) . ?
C13 C14 1.390(3) . ?
C13 C18 1.392(3) . ?
C14 C15 1.392(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.391(3) . ?
C15 C19 1.501(2) . ?
C16 C17 1.389(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.388(2) . ?
C17 C20 1.509(2) . ?
C18 H18A 0.9300 . ?
