Exploration of Cl⋯Cl and π⋯π stacking contacts along with the conductivity properties of a Cu-MOF featured with paddle-wheel SBUs
Naaz, Sanobar; Das, Pubali; Mukherjee, Souvik; Khan, Samim; Pramanik, Goutam; Ghosh, Prasanta; Frontera, Antonio; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; CrystEngComm 25 (2023) 813–821; doi:10.1039/D2CE01331B

data_7245995
_publ_section_title
;
 Exploration of Cl&#x22EF;Cl and \p&#x22EF;\p 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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0995P)^2^+16.2909P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.671
_shelx_res_checksum              98974
_shelx_hkl_checksum              66872