#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:15:29 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281435 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/59/7245947.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_7245947
loop_
_publ_author_name
'Yin, Jia-Ling'
'Yin, Meng-Ru'
'Yong, Guo-Ping'
_publ_section_title
;
 From two-dimensional networks to three-dimensional metal--organic
 frameworks mediated by solvent ratio: luminescence and gas adsorption
 properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              683
_journal_page_last               689
_journal_paper_doi               10.1039/D2CE01472F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C18 H12 Cl Co N5 O6'
_chemical_formula_weight         488.71
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-25 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   19.52525(15)
_cell_length_b                   19.52525(15)
_cell_length_c                   28.0340(2)
_cell_measurement_reflns_used    18237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0534
_cell_measurement_theta_min      4.9617
_cell_volume                     9255.69(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21788
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.954
_diffrn_reflns_theta_min         4.097
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.159
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             4446
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_platon_squeeze_details
;
;
_refine_diff_density_max         2.221
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0427
_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)+(0.1052P)²+13.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             3911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01472f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7245945--7245947.cif.'
_cod_original_cell_volume        9255.69(16)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_database_code               7245947
_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   0.292
_shelx_estimated_absorpt_t_max   0.338
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Co1 Co 0.39000(2) 0.52765(2) 0.59339(2) 0.01713(18) Uani 1 1 d . . . . .
Cl1 Cl 0.21180(8) 0.16582(6) 0.73649(3) 0.0702(4) Uani 1 1 d . . . . .
O1 O 0.30969(11) 0.49852(10) 0.64742(6) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.21647(10) 0.40096(10) 0.69125(6) 0.0224(4) Uani 1 1 d . . . . .
O6 O 0.40731(12) 0.64294(11) 0.59838(8) 0.0328(5) Uani 1 1 d . . . . .
H2 H 0.4432 0.6739 0.5785 0.049 Uiso 1 1 d R U . . .
H1 H 0.4270 0.6630 0.6258 0.049 Uiso 1 1 d R U . . .
O3 O 0.30223(13) 0.49968(13) 0.53801(8) 0.0422(6) Uani 1 1 d . . . . .
N3 N 0.34155(12) 0.39969(12) 0.59955(7) 0.0193(4) Uani 1 1 d . . . . .
N4 N 0.52420(13) 0.42862(12) 0.46179(7) 0.0218(4) Uani 1 1 d . . . . .
N5 N 0.23445(14) 0.43783(14) 0.53872(9) 0.0313(5) Uani 1 1 d . . . . .
O5 O 0.18544(15) 0.43311(16) 0.56797(10) 0.0549(7) Uani 1 1 d . . . . .
C13 C 0.26885(14) 0.42727(14) 0.65976(8) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.22831(16) 0.09546(14) 0.61102(10) 0.0365(6) Uani 1 1 d . . . . .
C10 C 0.28640(14) 0.36889(14) 0.63457(9) 0.0194(5) Uani 1 1 d . . . . .
O4 O 0.21879(18) 0.38406(18) 0.51059(12) 0.0664(9) Uani 1 1 d . . . . .
C14 C 0.41707(15) 0.37864(14) 0.53713(9) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.35916(15) 0.34973(15) 0.57712(9) 0.0229(5) Uani 1 1 d . . . . .
C16 C 0.45580(15) 0.42838(15) 0.45813(9) 0.0232(5) Uani 1 1 d . . . . .
H16A H 0.4445 0.4451 0.4296 0.028 Uiso 1 1 calc R U . . .
C15 C 0.40103(15) 0.40445(16) 0.49464(9) 0.0256(5) Uani 1 1 d . . . . .
H15A H 0.3543 0.4056 0.4908 0.031 Uiso 1 1 calc R U . . .
C18 C 0.48641(17) 0.37511(17) 0.54050(10) 0.0284(6) Uani 1 1 d . . . . .
H18A H 0.4977 0.3558 0.5679 0.034 Uiso 1 1 calc R U . . .
C17 C 0.53792(17) 0.40084(17) 0.50237(10) 0.0278(6) Uani 1 1 d . . . . .
H17A H 0.5844 0.3989 0.5049 0.033 Uiso 1 1 calc R U . . .
C9 C 0.24824(16) 0.29038(15) 0.64766(9) 0.0247(5) Uani 1 1 d . . . . .
H9A H 0.2094 0.2718 0.6711 0.030 Uiso 1 1 calc R U . . .
C8 C 0.26869(17) 0.23872(15) 0.62523(10) 0.0262(5) Uani 1 1 d . . . . .
C12 C 0.32517(17) 0.27045(16) 0.58943(11) 0.0289(6) Uani 1 1 d . . . . .
H12A H 0.3404 0.2384 0.5736 0.035 Uiso 1 1 calc R U . . .
N1 N 0.1946(2) 0.04529(18) 0.68502(13) 0.0521(8) Uani 1 1 d . . . . .
C7 C 0.23439(18) 0.15620(16) 0.64015(11) 0.0310(6) Uani 1 1 d . . . . .
C1 C 0.2129(2) 0.12139(18) 0.68433(12) 0.0393(7) Uani 1 1 d . . . . .
C2 C 0.2041(2) 0.02967(19) 0.64006(15) 0.0472(9) Uani 1 1 d . . . . .
C6 C 0.2367(2) 0.0911(2) 0.56268(14) 0.0523(10) Uani 1 1 d . . . . .
H6A H 0.2491 0.1344 0.5432 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1965(3) -0.0398(2) 0.6193(2) 0.0751(15) Uani 1 1 d . . . . .
H3A H 0.1835 -0.0836 0.6383 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2267(3) 0.0227(3) 0.5437(2) 0.0774(15) Uani 1 1 d . . . . .
H5A H 0.2326 0.0193 0.5110 0.093 Uiso 1 1 calc R U . . .
C4 C 0.2076(4) -0.0430(3) 0.5727(2) 0.0886(19) Uani 1 1 d . . . . .
H4A H 0.2026 -0.0889 0.5594 0.106 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Co1 O6 86.51(8) . . ?
O1 Co1 N4 173.39(8) . 10_666 ?
O6 Co1 N4 86.89(8) . 10_666 ?
O1 Co1 O2 91.97(7) . 15_556 ?
O6 Co1 O2 94.17(8) . 15_556 ?
N4 Co1 O2 88.21(8) 10_666 15_556 ?
O1 Co1 O3 93.48(9) . . ?
O6 Co1 O3 90.06(9) . . ?
N4 Co1 O3 86.84(9) 10_666 . ?
O2 Co1 O3 173.30(9) 15_556 . ?
O1 Co1 N3 77.92(7) . . ?
O6 Co1 N3 163.70(8) . . ?
N4 Co1 N3 108.68(8) 10_666 . ?
O2 Co1 N3 91.17(7) 15_556 . ?
O3 Co1 N3 86.16(8) . . ?
C13 O1 Co1 119.03(15) . . ?
C13 O2 Co1 125.26(16) . 14_456 ?
N5 O3 Co1 122.99(17) . . ?
C11 N3 C10 116.9(2) . . ?
C11 N3 Co1 132.10(17) . . ?
C10 N3 Co1 110.92(15) . . ?
C16 N4 C17 117.6(2) . . ?
C16 N4 Co1 122.13(17) . 10_666 ?
C17 N4 Co1 120.22(18) . 10_666 ?
O4 N5 O5 121.0(3) . . ?
O4 N5 O3 120.0(3) . . ?
O5 N5 O3 119.0(3) . . ?
O2 C13 O1 125.8(2) . . ?
O2 C13 C10 117.7(2) . . ?
O1 C13 C10 116.5(2) . . ?
C6 N2 C2 121.1(3) . . ?
C6 N2 C7 131.9(3) . . ?
C2 N2 C7 106.8(3) . . ?
N3 C10 C9 123.7(2) . . ?
N3 C10 C13 115.5(2) . . ?
C9 C10 C13 120.8(2) . . ?
C15 C14 C18 118.5(2) . . ?
C15 C14 C11 121.1(2) . . ?
C18 C14 C11 120.2(2) . . ?
N3 C11 C12 122.7(2) . . ?
N3 C11 C14 120.0(2) . . ?
C12 C11 C14 117.3(2) . . ?
N4 C16 C15 123.2(2) . . ?
C16 C15 C14 118.8(2) . . ?
C17 C18 C14 118.6(3) . . ?
N4 C17 C18 123.2(2) . . ?
C10 C9 C8 119.3(2) . . ?
C12 C8 C9 116.8(2) . . ?
C12 C8 C7 121.5(2) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C12 C11 120.5(2) . . ?
C2 N1 C1 104.4(3) . . ?
C1 C7 N2 103.4(3) . . ?
C1 C7 C8 131.4(3) . . ?
N2 C7 C8 124.5(3) . . ?
N1 C1 C7 114.0(3) . . ?
N1 C1 Cl1 119.1(3) . . ?
C7 C1 Cl1 126.8(2) . . ?
N1 C2 N2 111.4(3) . . ?
N1 C2 C3 130.6(4) . . ?
N2 C2 C3 118.0(4) . . ?
C5 C6 N2 119.0(4) . . ?
C4 C3 C2 120.6(4) . . ?
C6 C5 C4 120.9(5) . . ?
C3 C4 C5 120.1(4) . . ?
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
Co1 O1 2.0458(18) . ?
Co1 O6 2.1072(19) . ?
Co1 N4 2.121(2) 10_666 ?
Co1 O2 2.1240(18) 15_556 ?
Co1 O3 2.170(2) . ?
Co1 N3 2.192(2) . ?
Cl1 C1 1.706(3) . ?
O1 C13 1.258(3) . ?
O2 C13 1.250(3) . ?
O2 Co1 2.1240(18) 14_456 ?
O3 N5 1.270(3) . ?
N3 C11 1.342(3) . ?
N3 C10 1.356(3) . ?
N4 C16 1.337(3) . ?
N4 C17 1.344(4) . ?
N4 Co1 2.121(2) 10_666 ?
N5 O4 1.223(4) . ?
N5 O5 1.228(4) . ?
C13 C10 1.519(3) . ?
N2 C6 1.373(5) . ?
N2 C2 1.389(4) . ?
N2 C7 1.395(4) . ?
C10 C9 1.378(3) . ?
C14 C15 1.389(4) . ?
C14 C18 1.393(4) . ?
C14 C11 1.488(3) . ?
C11 C12 1.389(4) . ?
C16 C15 1.382(4) . ?
C18 C17 1.379(4) . ?
C9 C8 1.405(4) . ?
C8 C12 1.387(4) . ?
C8 C7 1.463(4) . ?
N1 C2 1.331(5) . ?
N1 C1 1.343(4) . ?
C7 C1 1.374(4) . ?
C2 C3 1.413(6) . ?
C6 C5 1.358(5) . ?
C3 C4 1.329(8) . ?
C5 C4 1.402(8) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 N5 O4 -108.6(3) . . . . ?
Co1 O3 N5 O5 71.3(3) . . . . ?
Co1 O2 C13 O1 -10.1(4) 14_456 . . . ?
Co1 O2 C13 C10 168.60(15) 14_456 . . . ?
Co1 O1 C13 O2 -178.12(19) . . . . ?
Co1 O1 C13 C10 3.1(3) . . . . ?
C11 N3 C10 C9 -0.4(4) . . . . ?
Co1 N3 C10 C9 -177.4(2) . . . . ?
C11 N3 C10 C13 179.0(2) . . . . ?
Co1 N3 C10 C13 2.0(3) . . . . ?
O2 C13 C10 N3 177.7(2) . . . . ?
O1 C13 C10 N3 -3.5(3) . . . . ?
O2 C13 C10 C9 -2.9(4) . . . . ?
O1 C13 C10 C9 176.0(2) . . . . ?
C10 N3 C11 C12 -1.9(4) . . . . ?
Co1 N3 C11 C12 174.3(2) . . . . ?
C10 N3 C11 C14 177.9(2) . . . . ?
Co1 N3 C11 C14 -5.9(4) . . . . ?
C15 C14 C11 N3 -65.6(3) . . . . ?
C18 C14 C11 N3 118.9(3) . . . . ?
C15 C14 C11 C12 114.2(3) . . . . ?
C18 C14 C11 C12 -61.3(4) . . . . ?
C17 N4 C16 C15 3.0(4) . . . . ?
Co1 N4 C16 C15 -176.16(19) 10_666 . . . ?
N4 C16 C15 C14 -0.6(4) . . . . ?
C18 C14 C15 C16 -2.4(4) . . . . ?
C11 C14 C15 C16 -178.0(2) . . . . ?
C15 C14 C18 C17 3.0(4) . . . . ?
C11 C14 C18 C17 178.6(2) . . . . ?
C16 N4 C17 C18 -2.4(4) . . . . ?
Co1 N4 C17 C18 176.8(2) 10_666 . . . ?
C14 C18 C17 N4 -0.6(4) . . . . ?
N3 C10 C9 C8 2.5(4) . . . . ?
C13 C10 C9 C8 -176.9(2) . . . . ?
C10 C9 C8 C12 -2.3(4) . . . . ?
C10 C9 C8 C7 175.4(3) . . . . ?
C9 C8 C12 C11 0.2(4) . . . . ?
C7 C8 C12 C11 -177.5(3) . . . . ?
N3 C11 C12 C8 2.0(4) . . . . ?
C14 C11 C12 C8 -177.8(3) . . . . ?
C6 N2 C7 C1 175.1(4) . . . . ?
C2 N2 C7 C1 -0.2(4) . . . . ?
C6 N2 C7 C8 -13.7(6) . . . . ?
C2 N2 C7 C8 171.1(3) . . . . ?
C12 C8 C7 C1 142.2(4) . . . . ?
C9 C8 C7 C1 -35.4(5) . . . . ?
C12 C8 C7 N2 -26.5(5) . . . . ?
C9 C8 C7 N2 156.0(3) . . . . ?
C2 N1 C1 C7 -0.1(4) . . . . ?
C2 N1 C1 Cl1 -177.5(3) . . . . ?
N2 C7 C1 N1 0.2(4) . . . . ?
C8 C7 C1 N1 -170.2(3) . . . . ?
N2 C7 C1 Cl1 177.3(3) . . . . ?
C8 C7 C1 Cl1 6.9(6) . . . . ?
C1 N1 C2 N2 0.0(4) . . . . ?
C1 N1 C2 C3 177.3(5) . . . . ?
C6 N2 C2 N1 -175.7(3) . . . . ?
C7 N2 C2 N1 0.1(4) . . . . ?
C6 N2 C2 C3 6.6(6) . . . . ?
C7 N2 C2 C3 -177.6(4) . . . . ?
C2 N2 C6 C5 -4.8(6) . . . . ?
C7 N2 C6 C5 -179.5(4) . . . . ?
N1 C2 C3 C4 178.9(5) . . . . ?
N2 C2 C3 C4 -3.9(8) . . . . ?
N2 C6 C5 C4 0.3(8) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C6 C5 C4 C3 2.2(10) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.030 210.4 19.6
2 0.000 0.500 -0.156 210.4 19.6
3 0.500 0.500 0.041 210.4 20.0
4 0.500 0.000 -0.151 210.4 20.0
