A polynuclear Cu(ii) complex for real time monitoring of mitochondrial cytochrome C release during cellular apoptosis.
Khanra, Somnath; Ta, Sabyasachi; Paladhi, Ankush; Ghosh, Milan; Ghosh, Subhasis; Hira, Sumit Kumar; Manna, Partha Partim; Brandão, Paula; Félix, Vítor; Das, Debasis; Chemical communications (Cambridge, England) 56 (2020) 6563–6566; doi:10.1039/d0cc01606c

data_7126453
_publ_section_title
;
 A polynuclear Cu(ii) complex for real time monitoring of mitochondrial
 cytochrome C release during cellular apoptosis.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6563
_journal_page_last               6566
_journal_paper_doi               10.1039/d0cc01606c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C14 H10 Cu N2 O3'
_chemical_formula_weight         317.78
_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-2018/3
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.696(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.6435(16)
_cell_length_c                   9.8389(10)
_cell_measurement_reflns_used    486
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.95
_cell_volume                     1167.16(19)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'Olex2(Dolomanov et al 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.956
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_point_group_measured_fraction_full 0.956
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         2.185
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5998
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.231
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_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0690P)^2^+3.7447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1984
_reflns_number_total             2477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01606c2.cif
_cod_data_source_block           compound_M1
_cod_depositor_comments          'Adding full bibliography for 7126453.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126453
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              79175
_shelx_hkl_checksum              12915