Rhodium(iii) complexes with isoquinoline derivatives as potential anticancer agents: in vitro and in vivo activity studies.
Khan, Taj-Malook; Gul, Noor Shad; Lu, Xing; Kumar, Rajesh; Choudhary, Muhammad Iqbal; Liang, Hong; Chen, Zhen-Feng; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11469–11479; doi:10.1039/c9dt01951k

data_7700327
_publ_section_title
;
 Rhodium(iii) complexes with isoquinoline derivatives as potential
 anticancer agents: in vitro and in vivo activity studies.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11469
_journal_page_last               11479
_journal_paper_doi               10.1039/c9dt01951k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C16 H16 Au Cl2 N2 O'
_chemical_formula_sum            'C16 H16 Au Cl2 N2 O'
_chemical_formula_weight         520.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc204c5q
_audit_creation_date             2015-10-12
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_audit_update_record
;
2018-06-23 deposited with the CCDC.    2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5520(14)
_cell_length_b                   7.7992(8)
_cell_length_c                   29.960(3)
_cell_measurement_reflns_used    3300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.01
_cell_volume                     3166.6(6)
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10265
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.631
_exptl_absorpt_correction_T_max  0.5521
_exptl_absorpt_correction_T_min  0.1383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                2293
_reflns_number_total             2872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01951k2.cif
_cod_data_source_block           l5-au
_cod_depositor_comments
'Adding full bibliography for 7700327--7700328.cif.'
_cod_database_code               7700327
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H18 of C18, H16 of C16, H8 of C8, {H9A,H9B} of C9, H14 of C14, H13 of C13,
  H12 of C12, {H15A,H15B} of C15, H19 of C19, {H4A,H4B} of N4
 At 1.5 times of:
  {H17A,H17B,H17C} of C17
2.a Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C9(H9A,H9B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;