An ytterbium(iii) porphyrin induces endoplasmic reticulum stress and apoptosis in cancer cells: cytotoxicity and transcriptomics studies
Kwong, Wai-Lun; Wai-Yin Sun, Raymond; Lok, Chun-Nam; Siu, Fung-Ming; Wong, Suk-Yu; Low, Kam-Hung; Che, Chi-Ming; Chemical Science 4 (2013) 747–; doi:10.1039/c2sc21541a

data_1514421
_publ_section_title
;
 An ytterbium(iii) porphyrin induces endoplasmic reticulum stress and
 apoptosis in cancer cells: cytotoxicity and transcriptomics studies
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              747
_journal_paper_doi               10.1039/c2sc21541a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C76 H102 N8 O6 S2 Yb2, 2(C2 H6 O S)'
_chemical_formula_sum            'C80 H114 N8 O8 S4 Yb2'
_chemical_formula_weight         1790.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3252(4)
_cell_length_b                   14.7748(5)
_cell_length_c                   24.3057(8)
_cell_measurement_reflns_used    175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      3
_cell_volume                     4066.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49197
_diffrn_reflns_theta_full        65.52
_diffrn_reflns_theta_max         65.52
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    5.555
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+37.9944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                5994
_reflns_number_total             6698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21541a.txt
_cod_data_source_block           kwl1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1514421