Group VIII Metal Carbonyl Cluster-Boronic Acid Conjugates: Cytotoxicity and Mode of Action Studies
Kong, Jia Wen; Lam, Zhiyong; Chan, Kiat Hwa; Ganguly, Rakesh; Joey Lee, Jia-Ying; Loo, Lit-Hsin; Webster, Richard D.; Wong, Zhen Xuan; Leong, Weng Kee; ACS Omega 6 (2021) 29045–29053; doi:10.1021/acsomega.1c04116

data_4519110
_publ_section_title
;
 Group VIII Metal Carbonyl Cluster-Boronic Acid Conjugates: Cytotoxicity
 and Mode of Action Studies
;
_journal_issue                   43
_journal_name_full               'ACS Omega'
_journal_page_first              29045
_journal_page_last               29053
_journal_paper_doi               10.1021/acsomega.1c04116
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C57.8 H26.2 B3 O33 Os9 S3'
_chemical_formula_weight         3089.00
_chemical_name_common            lwk476
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                65.347(2)
_cell_angle_beta                 86.861(3)
_cell_angle_gamma                81.045(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0414(4)
_cell_length_b                   20.8788(8)
_cell_length_c                   22.4877(10)
_cell_measurement_reflns_used    5505
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      24.9937
_cell_measurement_theta_min      2.2579
_cell_volume                     3810.9(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_unetI/netI     0.1377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39806
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    15.103
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.810
_refine_diff_density_min         -2.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         14025
_refine_ls_number_restraints     1220
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                10159
_reflns_number_total             14025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c04116_si_004.cif
_cod_data_source_block           lwk476
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C57.80 H26.20 B3 O33 Os9 S3'
_cod_database_code               4519110
_shelx_res_checksum              50500
_shelx_hkl_checksum              10748