Coordination geometry-induced optical imaging of l-cysteine in cancer cells using imidazopyridine-based copper(ii) complexes.
Priyanga, Selvarasu; Khamrang, Themmila; Velusamy, Marappan; Karthi, Sellamuthu; Ashokkumar, Balasubramaniem; Mayilmurugan, Ramasamy; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1489–1503; doi:10.1039/c8dt04634d

data_7048437
_publ_section_title
;
 Coordination geometry-induced optical imaging of l-cysteine in cancer
 cells using imidazopyridine-based copper(ii) complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1489
_journal_page_last               1503
_journal_paper_doi               10.1039/c8dt04634d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C41 H34 Cu F6 N6 O10 S2'
_chemical_formula_weight         1012.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.282(5)
_cell_angle_beta                 71.269(6)
_cell_angle_gamma                81.010(6)
_cell_formula_units_Z            2
_cell_length_a                   11.4660(8)
_cell_length_b                   11.5674(8)
_cell_length_c                   17.1754(11)
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.002
_cell_measurement_theta_min      3.026
_cell_volume                     2130.4(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14752
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.002
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    0.703
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       cube
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1177P)^2^+1.4032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6919
_reflns_number_total             9586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04634d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7048435--7048438.cif.'
_cod_database_code               7048437
_shelxl_version_number           2013-4
_shelx_res_checksum              48431