Unravelling the anticancer potential of a square planar copper complex: toward non-platinum chemotherapy
Malik, Manzoor Ahmad; Raza, Md Kausar; Mohammed, Arif; Wani, Mohmmad Younus; Al-Bogami, Abdullah Saad; Hashmi, Athar Adil; RSC Advances 11 (2021) 39349–39361; doi:10.1039/D1RA06227A

data_7244037
_publ_section_title
;
 Unravelling the anticancer potential of a square planar copper complex:
 toward non-platinum chemotherapy
;
_journal_issue                   62
_journal_name_full               'RSC Advances'
_journal_page_first              39349
_journal_page_last               39361
_journal_paper_doi               10.1039/D1RA06227A
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H15 N O3'
_chemical_formula_sum            'C19 H15 N O3'
_chemical_formula_weight         305.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_audit_update_record
;
2019-10-14 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.52(5)
_cell_length_b                   5.086(12)
_cell_length_c                   13.68(3)
_cell_measurement_reflns_used    6228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.88
_cell_measurement_theta_min      2.99
_cell_volume                     1497(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9941
_diffrn_measured_fraction_theta_max 0.9922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19013
_diffrn_reflns_theta_full        17.8695
_diffrn_reflns_theta_max         17.87
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1085 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8889.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.3542
_exptl_crystal_F_000             640.3362
_refine_diff_density_max         0.0895
_refine_diff_density_min         -0.1115
_refine_diff_density_rms         0.0261
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.3(11)
_refine_ls_d_res_high            1.1581
_refine_ls_d_res_low             6.8395
_refine_ls_goodness_of_fit_ref   0.7678
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1013
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.7678
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0403
_refine_ls_shift/su_mean         0.0126
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.6736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.992
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              4
_reflns_limit_k_min              -4
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                931
_reflns_number_total             1013
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra06227a2.cif
_cod_data_source_block           added_by_encifer
_cod_original_cell_volume        1498(6)
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               7244037
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3a), C6(H6), C8(H8), C9(H9), C12(H12), C16(H16), C19(H19),
 C17(H17), C1(H1)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'