Synthesis, crystal structure, cytotoxicity and action mechanism of a Rh(iii) complex with 8-hydroxy-2-methylquinoline as a ligand.
Zhang, Yun-Liang; Qin, Qi-Pin; Cao, Qian-Qian; Han, Hong-Hua; Liu, Zhu-Ling; Liu, Yan-Cheng; Liang, Hong; Chen, Zhen-Feng; MedChemComm 8 (2017) 184–190; doi:10.1039/c6md00462h

data_7125309
_publ_section_title
;
 Synthesis, crystal structure, cytotoxicity and action mechanism of a
 Rh(iii) complex with 8-hydroxy-2-methylquinoline as a ligand.
;
_journal_issue                   1
_journal_name_full               MedChemComm
_journal_page_first              184
_journal_page_last               190
_journal_paper_doi               10.1039/c6md00462h
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C14 H20 Cl2 N O3 Rh S2'
_chemical_formula_sum            'C14 H20 Cl2 N O3 Rh S2'
_chemical_formula_weight         488.26
_chemical_name_common            '[Rh(MQ)(DMSO)2Cl2]'
_chemical_name_systematic        'rhodium(III) complex'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-08-11 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.827(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9953(9)
_cell_length_b                   15.618(2)
_cell_length_c                   13.4715(15)
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4950
_cell_measurement_theta_min      3.3600
_cell_volume                     1837.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_details
;
  1 omega  -94.00  -64.00   1.0000   23.6400
omega____ theta____ kappa____ phi______ frames
    -      -18.7829 -178.0000 -150.0000 30

  2 omega  -19.00   37.00   1.0000   23.6400
omega____ theta____ kappa____ phi______ frames
    -      -18.7829   57.0000    0.0000 56

  3 omega  -86.00   42.00   1.0000   23.6400
omega____ theta____ kappa____ phi______ frames
    -      -18.7829    0.0000 -180.0000 128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0576380000
_diffrn_orient_matrix_UB_12      -0.0300321000
_diffrn_orient_matrix_UB_13      -0.0036239000
_diffrn_orient_matrix_UB_21      0.0231121000
_diffrn_orient_matrix_UB_22      0.0265542000
_diffrn_orient_matrix_UB_23      -0.0363435000
_diffrn_orient_matrix_UB_31      0.0522714000
_diffrn_orient_matrix_UB_32      0.0212999000
_diffrn_orient_matrix_UB_33      0.0401249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7465
_diffrn_reflns_theta_full        26.3723
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'red brown crystals'
_exptl_crystal_density_diffrn    1.7646
_exptl_crystal_F_000             982.0121
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.8380
_refine_diff_density_min         -2.1634
_refine_diff_density_rms         0.3635
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             6.5405
_refine_ls_goodness_of_fit_ref   1.0663
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0663
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.1771
_refine_ls_shift/su_mean         0.0509
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+15.5071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.2872
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -7
_reflns_number_gt                2596
_reflns_number_total             3753
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6md00462h2.cif
_cod_data_source_block           46
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7125309
_chemical_oxdiff_formula         'C1 H1 O1 N1 Br1 Ni1'
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3aa(H3aa), C1(H1), C0aa(H0aa), C2aa(H2aa), C2(H2)
2.b Idealised Me refined as rotating group:
 C4aa(H4aa,H4ab,H4ac), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C11(H11a,H11b,H11c),
 C13(H13a,H13b,H13c)
;
_olex2_submission_special_instructions 'No special instructions were received'