Copper(ii) curcumin complexes for endoplasmic reticulum targeted photocytotoxicity
Banaspati, Atrayee; Ramu, Vanitha; Raza, Md Kausar; Goswami, Tridib K.; RSC Advances 12 (2022) 30722–30733; doi:10.1039/D2RA04813B

data_7245733
_publ_section_title
;
 Copper(ii) curcumin complexes for endoplasmic reticulum targeted
 photocytotoxicity
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              30722
_journal_page_last               30733
_journal_paper_doi               10.1039/D2RA04813B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C17 H15 Cl Cu N2 O6.5'
_chemical_formula_weight         450.30
_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-2016/6
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.262(11)
_cell_angle_beta                 105.219(11)
_cell_angle_gamma                111.170(11)
_cell_formula_units_Z            2
_cell_length_a                   8.596(2)
_cell_length_b                   10.119(2)
_cell_length_c                   12.532(3)
_cell_measurement_reflns_used    7620
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.23
_cell_volume                     950.8(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.831
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17328
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.981
_diffrn_reflns_theta_min         2.676
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0463
_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/[\s^2^(Fo^2^)+(0.1020P)^2^+0.0068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4237
_reflns_number_total             5952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04813b2.cif
_cod_data_source_block           TRIDIB2A_0m
_cod_original_cell_volume        950.7(4)
_cod_original_formula_sum        'C17 H15 Cl Cu N2 O6.50'
_cod_database_code               7245733
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.846
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
_shelx_res_checksum              56482