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_7245734
_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            'C19 H15 Cl Cu N4 O6'
_chemical_formula_weight         494.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 102.925(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1600(12)
_cell_length_b                   9.5194(10)
_cell_length_c                   20.454(3)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.37
_cell_volume                     1928.1(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15917
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.852
_diffrn_reflns_theta_min         2.493
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0056(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0861P)^2^+1.0893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3228
_reflns_number_total             4514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04813b2.cif
_cod_data_source_block           TRIDIB7_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245734
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.890
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
_shelx_res_checksum              9791