#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:12:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245995.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_7245995
loop_
_publ_author_name
'Naaz, Sanobar'
'Das, Pubali'
'Mukherjee, Souvik'
'Khan, Samim'
'Pramanik, Goutam'
'Ghosh, Prasanta'
'Frontera, Antonio'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Exploration of Cl⋯Cl and π⋯π stacking contacts along with
 the conductivity properties of a Cu-MOF featured with paddle-wheel SBUs
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              813
_journal_page_last               821
_journal_paper_doi               10.1039/D2CE01331B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C11 H7 Cl2 Cu N O4'
_chemical_formula_weight         351.63
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                109.953(6)
_cell_angle_beta                 105.723(6)
_cell_angle_gamma                95.799(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8327(11)
_cell_length_b                   8.7671(13)
_cell_length_c                   10.3665(15)
_cell_measurement_reflns_used    3106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.105
_cell_measurement_theta_min      2.211
_cell_volume                     629.20(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_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_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2776
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4876
_refine_diff_density_max         1.959
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0995P)²+16.2909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.2653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2542
_reflns_number_total             2776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01331b2.cif
_cod_data_source_block           FINAL_a
_cod_depositor_comments          'Adding full bibliography for 7245995.cif.'
_cod_database_code               7245995
_shelx_shelxl_version_number     2018/3
_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   0.671
_shelx_estimated_absorpt_t_max   0.671
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
Cu1 Cu 0.43344(14) 0.58806(13) 0.59857(11) 0.0147(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5028(5) 0.7683(5) 1.1936(3) 0.0488(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1093(5) 1.0955(4) 0.9046(4) 0.0475(8) Uani 1 1 d . . . . .
O4 O 0.4139(11) 0.2151(9) 0.3960(9) 0.0306(17) Uani 1 1 d . . . . .
O3 O 0.3023(11) 0.3653(10) 0.5633(9) 0.0335(18) Uani 1 1 d . . . . .
O2 O 0.3476(10) 0.4461(10) 0.2719(8) 0.0304(17) Uani 1 1 d . . . . .
O1 O 0.2357(11) 0.5997(10) 0.4398(8) 0.0319(17) Uani 1 1 d . . . . .
C5 C 0.2581(15) 0.8279(13) 0.7860(11) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.206338 0.838504 0.698327 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3134(14) 0.2285(13) 0.4726(11) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.1980(16) 0.0744(13) 0.4575(12) 0.031(2) Uani 1 1 d . . . . .
H10 H 0.222270 -0.027297 0.408919 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0608(14) 0.0758(13) 0.5105(11) 0.027(2) Uani 1 1 d . . . . .
H11 H 0.041206 0.177885 0.563541 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2294(14) 0.5253(12) 0.3103(11) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.0764(15) 0.5358(15) 0.1949(11) 0.032(2) Uani 1 1 d . . . . .
H7 H -0.022285 0.572731 0.219047 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0737(15) 0.4947(14) 0.0580(11) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.172432 0.456732 0.034837 0.036 Uiso 1 1 calc R U . . .
N1 N 0.3492(13) 0.7160(12) 0.7831(9) 0.0283(19) Uani 1 1 d . . . . .
C4 C 0.2274(14) 0.9385(14) 0.9098(12) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.3023(16) 0.9228(14) 1.0401(12) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.288716 0.991965 1.125755 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3985(16) 0.7990(15) 1.0363(12) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.4180(14) 0.6993(14) 0.9094(12) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.482031 0.615824 0.910903 0.033 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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'
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 Cu1 O4 89.8(4) . 2_666 ?
O1 Cu1 O3 90.0(4) . . ?
O4 Cu1 O3 168.2(3) 2_666 . ?
O1 Cu1 O2 168.7(3) . 2_666 ?
O4 Cu1 O2 88.5(4) 2_666 2_666 ?
O3 Cu1 O2 89.4(4) . 2_666 ?
O1 Cu1 N1 100.2(3) . . ?
O4 Cu1 N1 97.0(3) 2_666 . ?
O3 Cu1 N1 94.6(3) . . ?
O2 Cu1 N1 91.1(3) 2_666 . ?
O1 Cu1 Cu1 88.3(2) . 2_666 ?
O4 Cu1 Cu1 86.1(2) 2_666 2_666 ?
O3 Cu1 Cu1 82.1(2) . 2_666 ?
O2 Cu1 Cu1 80.4(2) 2_666 2_666 ?
N1 Cu1 Cu1 170.9(3) . 2_666 ?
C9 O4 Cu1 121.5(7) . 2_666 ?
C9 O3 Cu1 125.4(7) . . ?
C6 O2 Cu1 127.1(7) . 2_666 ?
C6 O1 Cu1 119.2(7) . . ?
N1 C5 C4 126.4(11) . . ?
N1 C5 H5 116.8 . . ?
C4 C5 H5 116.8 . . ?
O4 C9 O3 124.8(10) . . ?
O4 C9 C10 117.9(10) . . ?
O3 C9 C10 117.3(10) . . ?
C11 C10 C9 122.7(11) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C11 123.3(14) . 2_556 ?
C10 C11 H11 118.3 . . ?
C11 C11 H11 118.3 2_556 . ?
O1 C6 O2 124.9(9) . . ?
O1 C6 C7 117.1(9) . . ?
O2 C6 C7 118.0(9) . . ?
C8 C7 C6 123.0(11) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C8 124.5(14) . 2_565 ?
C7 C8 H8 117.8 . . ?
C8 C8 H8 117.8 2_565 . ?
C5 N1 C1 115.9(9) . . ?
C5 N1 Cu1 123.0(7) . . ?
C1 N1 Cu1 120.2(7) . . ?
C3 C4 C5 117.2(11) . . ?
C3 C4 Cl2 119.7(9) . . ?
C5 C4 Cl2 123.0(9) . . ?
C2 C3 C4 116.3(10) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
C1 C2 C3 121.0(10) . . ?
C1 C2 Cl1 118.1(9) . . ?
C3 C2 Cl1 120.9(9) . . ?
N1 C1 C2 123.1(10) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
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
Cu1 O1 1.971(7) . ?
Cu1 O4 1.972(7) 2_666 ?
Cu1 O3 1.976(8) . ?
Cu1 O2 1.991(7) 2_666 ?
Cu1 N1 2.172(9) . ?
Cu1 Cu1 2.641(2) 2_666 ?
Cl1 C2 1.739(11) . ?
Cl2 C4 1.742(12) . ?
O4 C9 1.248(13) . ?
O3 C9 1.275(13) . ?
O2 C6 1.280(13) . ?
O1 C6 1.261(13) . ?
C5 N1 1.267(15) . ?
C5 C4 1.418(14) . ?
C5 H5 0.9300 . ?
C9 C10 1.482(14) . ?
C10 C11 1.332(16) . ?
C10 H10 0.9300 . ?
C11 C11 1.47(2) 2_556 ?
C11 H11 0.9300 . ?
C6 C7 1.482(14) . ?
C7 C8 1.333(16) . ?
C7 H7 0.9300 . ?
C8 C8 1.46(2) 2_565 ?
C8 H8 0.9300 . ?
N1 C1 1.338(14) . ?
C4 C3 1.378(16) . ?
C3 C2 1.378(16) . ?
C3 H3 0.9300 . ?
C2 C1 1.367(15) . ?
C1 H1 0.9300 . ?
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
C3 H3 O4 0.93 2.65 3.506(13) 153.4 1_566 yes
C1 H1 O2 0.93 2.55 3.039(13) 113.5 2_666 yes
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
Cu1 O4 C9 O3 -2.2(15) 2_666 . . . ?
Cu1 O4 C9 C10 177.7(7) 2_666 . . . ?
Cu1 O3 C9 O4 2.4(16) . . . . ?
Cu1 O3 C9 C10 -177.4(7) . . . . ?
O4 C9 C10 C11 -166.1(11) . . . . ?
O3 C9 C10 C11 13.8(16) . . . . ?
C9 C10 C11 C11 176.5(12) . . . 2_556 ?
Cu1 O1 C6 O2 -3.1(15) . . . . ?
Cu1 O1 C6 C7 179.1(8) . . . . ?
Cu1 O2 C6 O1 2.0(16) 2_666 . . . ?
Cu1 O2 C6 C7 179.8(7) 2_666 . . . ?
O1 C6 C7 C8 165.2(11) . . . . ?
O2 C6 C7 C8 -12.8(17) . . . . ?
C6 C7 C8 C8 -179.3(13) . . . 2_565 ?
C4 C5 N1 C1 2.0(16) . . . . ?
C4 C5 N1 Cu1 -167.1(8) . . . . ?
N1 C5 C4 C3 -0.5(17) . . . . ?
N1 C5 C4 Cl2 176.7(9) . . . . ?
C5 C4 C3 C2 -0.7(16) . . . . ?
Cl2 C4 C3 C2 -178.1(9) . . . . ?
C4 C3 C2 C1 0.4(17) . . . . ?
C4 C3 C2 Cl1 179.0(9) . . . . ?
C5 N1 C1 C2 -2.2(17) . . . . ?
Cu1 N1 C1 C2 167.2(9) . . . . ?
C3 C2 C1 N1 1.1(18) . . . . ?
Cl1 C2 C1 N1 -177.5(9) . . . . ?
