Crystallographic elucidation of an isophthalic-derived amido Schiff base Cu(II) coordination polymer: a photosensitive Schottky device.
Islam, Md Sanaul; Das, Pubali; Baig, K. Mohamed Yusuf; Raja, Md Hasan; Ahmed, Samim; Mondal, Md Rafikul Alam; Sarmah, Manash Pratim; Sarma, Manabendra; Kole, Goutam Kumar; Ray, Partha Pratim; Alam, Md Akhtarul; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16070–16085; doi:10.1039/d5dt01641j

data_7719632
_publ_section_title
;
 Crystallographic elucidation of an isophthalic-derived amido Schiff base
 Cu(II) coordination polymer: a photosensitive Schottky device.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16070
_journal_page_last               16085
_journal_paper_doi               10.1039/d5dt01641j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C67 H48 Cu4 N13 O9'
_chemical_formula_weight         1433.34
_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
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-17 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                77.293(7)
_cell_angle_beta                 84.157(15)
_cell_angle_gamma                68.723(6)
_cell_formula_units_Z            1
_cell_length_a                   8.2905(16)
_cell_length_b                   11.1335(17)
_cell_length_c                   18.402(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.27
_cell_volume                     1543.6(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39087
_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         26.372
_diffrn_reflns_theta_min         2.002
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             729
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.9531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5548
_reflns_number_total             6292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01641j2.cif
_cod_data_source_block           GK03_a
_cod_depositor_comments          'Adding full bibliography for 7719632.cif.'
_cod_original_cell_volume        1543.5(5)
_cod_database_code               7719632
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.773
_shelx_res_checksum              88657
_shelx_hkl_checksum              45232