Cyclometalated iridium(iii) complexes induce mitochondria-derived paraptotic cell death and inhibit tumor growth in vivo.
He, Liang; Wang, Kang-Nan; Zheng, Yue; Cao, Jian-Jun; Zhang, Ming-Fang; Tan, Cai-Ping; Ji, Liang-Nian; Mao, Zong-Wan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6942–6953; doi:10.1039/c8dt00783g

data_7701913
_publ_section_title
;
 Cyclometalated iridium(iii) complexes induce mitochondria-derived
 paraptotic cell death and inhibit tumor growth in vivo.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6942
_journal_page_last               6953
_journal_paper_doi               10.1039/c8dt00783g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C47 H33 Ir N5, F6 P, C H2 Cl2'
_chemical_formula_sum            'C48 H35 Cl2 F6 Ir N5 O0 P'
_chemical_formula_weight         1089.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-01-04 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5049(8)
_cell_length_b                   12.0032(6)
_cell_length_c                   25.2576(16)
_cell_measurement_reflns_used    23272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      6.27
_cell_volume                     4382.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.134
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0535
_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^)+(0.1055P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                6781
_reflns_number_total             9453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00783g2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               7701913
_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 C(H,H,H) groups
2. Rigid bond restraints
 P1, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C32(H32), C2(H2), C36(H36), C14(H14), C45(H45), C12(H12), C11(H11),
 C26(H26), C31(H31), C35(H35), C37(H37), C43(H43), C16(H16), C22(H22), C13(H13),
  C28(H28), C44(H44), C38(H38), C61(H61), C5(H5), C17(H17), C19(H19), C20(H20),
 C6(H6), C29(H29), C7(H7), C27(H27), C21(H21), C4(H4)
3.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'