Cyclometalated iridium(III)-beta-carboline complexes as potent autophagy-inducing agents
Liang He; Si-Yan Liao; Cai-Ping Tan; Yi-Ying Lu; Cui-Xia Xu; Liang-Nian Ji; Zong-Wan Mao; Chem.Commun. 50 (2014) 5611–; doi:10.1039/C4CC01461H

data_7113319
_publ_section_title
;
 Cyclometalated iridium(III)-beta-carboline complexes as potent
 autophagy-inducing agents
;
_journal_name_full               Chem.Commun.
_journal_page_first              5611
_journal_paper_doi               10.1039/C4CC01461H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C38 H25 Ir N5 S2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C39 H27 Cl2 F6 Ir N5 P S2'
_chemical_formula_weight         1037.88
_chemical_name_systematic
;
 ? 
;
_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             2013-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.590(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6899(3)
_cell_length_b                   34.8150(8)
_cell_length_c                   10.7405(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4092.0(2)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20581
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_T_max  0.7149
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.7502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                7032
_reflns_number_total             8042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01461h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2018-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C156 H108 Cl8 F24 Ir4 N20 O0 P4 S8'
_cod_original_formula_weight         4151.54
_cod_original_formula_moiety         '4(C38 H25 Ir N5 S2), 4(F6 P), 4(C H2 Cl2)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        4091.98(18)
_cod_database_code               7113319
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
  C13(H13), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
 C25(H25), C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35)
;