#------------------------------------------------------------------------------
#$Date: 2024-02-05 07:09:33 +0200 (Mon, 05 Feb 2024) $
#$Revision: 289669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570910.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_1570910
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            'C23 H20 Cu N4 O9'
_chemical_formula_weight         559.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                111.285(3)
_cell_angle_beta                 97.429(3)
_cell_angle_gamma                108.425(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1482(9)
_cell_length_b                   11.1855(10)
_cell_length_c                   11.7055(11)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.18
_cell_volume                     1128.98(18)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0643
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35378
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       plate
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1039P)²+1.1215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3489
_reflns_number_total             4415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           1
_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_cell_volume        1128.97(18)
_cod_database_code               1570910
_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   0.809
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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
Cu Cu 0.59136(5) 0.84484(5) 0.45162(4) 0.03136(18) Uani 1 1 d . . . . .
O1 O 0.9542(4) 1.3505(4) 1.0239(4) 0.0690(11) Uani 1 1 d . . . . .
O2 O 1.2230(4) 1.2651(3) 0.8976(4) 0.0586(9) Uani 1 1 d . . . . .
O3 O 0.3836(3) 0.7459(3) 0.4243(3) 0.0364(6) Uani 1 1 d . . . . .
O4 O 0.3156(3) 0.9220(3) 0.4472(3) 0.0399(6) Uani 1 1 d . . . . .
O5 O -0.2085(3) 0.2393(3) 0.2706(4) 0.0601(9) Uani 1 1 d . . . . .
O6 O 0.0262(3) 0.2805(3) 0.3103(3) 0.0487(8) Uani 1 1 d . . . . .
O7 O -0.3605(3) 0.6303(3) 0.3571(3) 0.0409(7) Uani 1 1 d . . . . .
O8 O -0.2003(3) 0.8480(3) 0.4460(3) 0.0361(6) Uani 1 1 d . . . . .
O9 O -0.0236(4) 0.0288(3) 0.3155(3) 0.0487(7) Uani 1 1 d . . . . .
H9C H 0.0386 0.0614 0.3866 0.058 Uiso 1 1 d R U . . .
H9D H -0.1001 -0.0317 0.3147 0.058 Uiso 1 1 d R U . . .
N1 N 0.6257(3) 0.8347(3) 0.6199(3) 0.0348(7) Uani 1 1 d . . . . .
N2 N 0.9723(4) 1.1423(4) 0.9378(3) 0.0433(8) Uani 1 1 d . . . . .
H2A H 1.0230 1.0997 0.9010 0.052 Uiso 1 1 calc R U . . .
N3 N 1.2012(4) 1.4729(4) 0.9719(4) 0.0465(9) Uani 1 1 d . . . . .
H3A H 1.1498 1.5160 1.0063 0.056 Uiso 1 1 calc R U . . .
N4 N 1.5466(3) 1.8366(3) 1.2767(3) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.5657(5) 0.7101(4) 0.6235(4) 0.0439(10) Uani 1 1 d . . . . .
H1A H 0.5027 0.6338 0.5494 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5946(5) 0.6921(5) 0.7328(5) 0.0520(11) Uani 1 1 d . . . . .
H2B H 0.5528 0.6049 0.7322 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6857(5) 0.8042(5) 0.8421(4) 0.0451(10) Uani 1 1 d . . . . .
H3B H 0.7073 0.7935 0.9166 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7460(4) 0.9343(4) 0.8421(4) 0.0389(9) Uani 1 1 d . . . . .
C5 C 0.7127(4) 0.9432(4) 0.7280(4) 0.0373(9) Uani 1 1 d . . . . .
H5A H 0.7531 1.0296 0.7267 0.045 Uiso 1 1 calc R U . . .
C6 C 0.8428(5) 1.0619(5) 0.9607(4) 0.0460(10) Uani 1 1 d . . . . .
H6A H 0.7902 1.1201 0.9917 0.055 Uiso 1 1 calc R U . . .
H6B H 0.8708 1.0339 1.0263 0.055 Uiso 1 1 calc R U . . .
C7 C 1.0151(5) 1.2779(4) 0.9712(4) 0.0416(9) Uani 1 1 d . . . . .
C8 C 1.1596(5) 1.3392(4) 0.9417(4) 0.0396(9) Uani 1 1 d . . . . .
C9 C 1.3314(5) 1.5502(5) 0.9489(5) 0.0514(11) Uani 1 1 d . . . . .
H9A H 1.3050 1.5603 0.8713 0.062 Uiso 1 1 calc R U . . .
H9B H 1.3917 1.4970 0.9357 0.062 Uiso 1 1 calc R U . . .
C10 C 1.4174(4) 1.6922(4) 1.0558(4) 0.0353(8) Uani 1 1 d . . . . .
C11 C 1.4598(5) 1.8095(5) 1.0319(4) 0.0461(10) Uani 1 1 d . . . . .
H11A H 1.4286 1.8020 0.9503 0.055 Uiso 1 1 calc R U . . .
C12 C 1.5480(6) 1.9366(5) 1.1293(5) 0.0526(11) Uani 1 1 d . . . . .
H12A H 1.5794 2.0155 1.1139 0.063 Uiso 1 1 calc R U . . .
C13 C 1.5899(5) 1.9469(4) 1.2506(4) 0.0402(9) Uani 1 1 d . . . . .
H13A H 1.6502 2.0334 1.3161 0.048 Uiso 1 1 calc R U . . .
C14 C 1.4632(4) 1.7122(4) 1.1804(4) 0.0372(9) Uani 1 1 d . . . . .
H14A H 1.4344 1.6349 1.1983 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2909(4) 0.7990(4) 0.4240(3) 0.0285(7) Uani 1 1 d . . . . .
C16 C 0.1365(4) 0.7005(4) 0.3937(3) 0.0280(7) Uani 1 1 d . . . . .
C17 C 0.1017(4) 0.5598(4) 0.3611(3) 0.0305(8) Uani 1 1 d . . . . .
H17A H 0.1735 0.5247 0.3545 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0404(4) 0.4709(4) 0.3381(4) 0.0315(8) Uani 1 1 d . . . . .
C19 C -0.1463(4) 0.5252(4) 0.3506(3) 0.0307(8) Uani 1 1 d . . . . .
H19A H -0.2406 0.4665 0.3381 0.037 Uiso 1 1 calc R U . . .
C20 C -0.1144(4) 0.6642(4) 0.3813(3) 0.0302(8) Uani 1 1 d . . . . .
C21 C 0.0274(4) 0.7523(4) 0.4024(3) 0.0292(7) Uani 1 1 d . . . . .
H21A H 0.0498 0.8462 0.4225 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0840(5) 0.3194(4) 0.3031(4) 0.0374(9) Uani 1 1 d . . . . .
C23 C -0.2342(4) 0.7168(4) 0.3950(4) 0.0325(8) Uani 1 1 d . . . . .
H6C H -0.002(7) 0.201(7) 0.295(6) 0.08(2) 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 Cu N4 88.79(12) . 1_444 ?
O3 Cu N1 88.00(12) . . ?
N4 Cu N1 174.87(12) 1_444 . ?
O3 Cu O8 151.89(11) . 1_655 ?
N4 Cu O8 92.47(12) 1_444 1_655 ?
N1 Cu O8 88.47(12) . 1_655 ?
O3 Cu O4 117.75(11) . 2_676 ?
N4 Cu O4 95.06(12) 1_444 2_676 ?
N1 Cu O4 89.98(12) . 2_676 ?
O8 Cu O4 90.12(10) 1_655 2_676 ?
C15 O3 Cu 125.0(2) . . ?
C15 O4 Cu 160.9(3) . 2_676 ?
C22 O6 H6C 110(5) . . ?
C23 O8 Cu 98.1(2) . 1_455 ?
H9C O9 H9D 108.6 . . ?
C5 N1 C1 117.7(4) . . ?
C5 N1 Cu 123.2(3) . . ?
C1 N1 Cu 118.9(3) . . ?
C7 N2 C6 122.8(4) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
C8 N3 C9 121.9(4) . . ?
C8 N3 H3A 119.0 . . ?
C9 N3 H3A 119.0 . . ?
C13 N4 C14 118.1(4) . . ?
C13 N4 Cu 124.4(3) . 1_666 ?
C14 N4 Cu 117.4(3) . 1_666 ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2B 120.5 . . ?
C1 C2 H2B 120.5 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3B 120.1 . . ?
C4 C3 H3B 120.1 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C6 120.5(4) . . ?
C3 C4 C6 122.0(4) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C4 111.8(3) . . ?
N2 C6 H6A 109.3 . . ?
C4 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C4 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 125.4(4) . . ?
O1 C7 C8 122.1(4) . . ?
N2 C7 C8 112.4(4) . . ?
O2 C8 N3 126.9(4) . . ?
O2 C8 C7 120.2(4) . . ?
N3 C8 C7 112.9(4) . . ?
N3 C9 C10 113.5(4) . . ?
N3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C14 C10 C11 117.0(4) . . ?
C14 C10 C9 122.3(4) . . ?
C11 C10 C9 120.6(4) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
N4 C13 C12 122.0(4) . . ?
N4 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
N4 C14 C10 123.7(4) . . ?
N4 C14 H14A 118.1 . . ?
C10 C14 H14A 118.1 . . ?
O4 C15 O3 126.2(3) . . ?
O4 C15 C16 118.3(3) . . ?
O3 C15 C16 115.5(3) . . ?
C17 C16 C21 119.5(3) . . ?
C17 C16 C15 120.8(3) . . ?
C21 C16 C15 119.7(3) . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 C22 118.1(3) . . ?
C17 C18 C22 122.6(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 C23 118.7(3) . . ?
C21 C20 C23 122.2(3) . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
O5 C22 O6 123.2(4) . . ?
O5 C22 C18 122.9(4) . . ?
O6 C22 C18 113.9(3) . . ?
O7 C23 O8 123.1(3) . . ?
O7 C23 C20 118.5(3) . . ?
O8 C23 C20 118.4(3) . . ?
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
Cu O3 1.966(3) . ?
Cu N4 2.001(3) 1_444 ?
Cu N1 2.007(3) . ?
Cu O8 2.113(3) 1_655 ?
Cu O4 2.237(3) 2_676 ?
O1 C7 1.214(5) . ?
O2 C8 1.217(5) . ?
O3 C15 1.262(4) . ?
O4 C15 1.235(4) . ?
O4 Cu 2.237(3) 2_676 ?
O5 C22 1.207(5) . ?
O6 C22 1.325(5) . ?
O6 H6C 0.79(6) . ?
O7 C23 1.238(5) . ?
O8 C23 1.273(5) . ?
O8 Cu 2.113(3) 1_455 ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
N1 C5 1.331(5) . ?
N1 C1 1.352(5) . ?
N2 C7 1.324(5) . ?
N2 C6 1.458(6) . ?
N2 H2A 0.8600 . ?
N3 C8 1.311(5) . ?
N3 C9 1.451(6) . ?
N3 H3A 0.8600 . ?
N4 C13 1.332(5) . ?
N4 C14 1.339(5) . ?
N4 Cu 2.001(3) 1_666 ?
C1 C2 1.374(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.364(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.390(6) . ?
C3 H3B 0.9300 . ?
C4 C5 1.381(6) . ?
C4 C6 1.501(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.551(6) . ?
C9 C10 1.499(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.384(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.370(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.509(5) . ?
C16 C17 1.387(5) . ?
C16 C21 1.402(5) . ?
C17 C18 1.392(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.391(5) . ?
C18 C22 1.487(5) . ?
C19 C20 1.377(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.392(5) . ?
C20 C23 1.510(5) . ?
C21 H21A 0.9300 . ?
