Light uncages a copper complex to induce nonapoptotic cell death
Anupa A. Kumbhar; Andrew T. Franks; Raymond J. Butcher; Katherine J. Franz; Chem.Commun. 49 (2013) 2460–; doi:10.1039/c3cc38927h

data_7108975
_publ_section_title
;
 Light uncages a copper complex to induce nonapoptotic cell death
;
_journal_name_full               Chem.Commun.
_journal_page_first              2460
_journal_paper_doi               10.1039/c3cc38927h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C21 H20 Cl Cu N5 O3, 2(C2 H6 O)'
_chemical_formula_sum            'C25 H32 Cl Cu N5 O5'
_chemical_formula_weight         581.55
_chemical_name_common            (CuCl(3GCage))
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.135(9)
_cell_angle_beta                 99.670(8)
_cell_angle_gamma                98.548(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6787(10)
_cell_length_b                   11.3255(9)
_cell_length_c                   12.1898(12)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.8890
_cell_measurement_theta_min      4.0643
_cell_volume                     1298.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8680
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.78
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.5440
_exptl_crystal_size_mid          0.3597
_exptl_crystal_size_min          0.1705
_platon_squeeze_details
;
There was one disordered ethanol molecule located on a center of
inversion which could not be modeled. It was removed using the
SQUEEZE routine contained in Platon [P. van der Sluis and A. L.
Spek, Acta Cryst. (1990). A46, 194-201]
;
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+0.5613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                4600
_reflns_number_total             5179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc38927h.txt
_cod_data_source_block           shelxl
_cod_database_code               7108975