The effect of sodium thiosulfate on cytotoxicity of a diimine Re(I) tricarbonyl complex.
Capper, Miles S.; Enriquez Garcia, Alejandra; Lai, Barry; Wang, Baiwen O.; Gelfand, Benjamin S.; Shemanko, Carrie S.; Jalilehvand, Farideh; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5968–5977; doi:10.1039/d1dt00517k

data_7707134
_publ_section_title
;
 The effect of sodium thiosulfate on cytotoxicity of a diimine Re(I)
 tricarbonyl complex.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5968
_journal_page_last               5977
_journal_paper_doi               10.1039/d1dt00517k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C13 H8 N2 O6 Re S2, C13 H10 N2 O4 Re, 4(H2 O)'
_chemical_formula_sum            'C26 H26 N4 O14 Re2 S2'
_chemical_formula_weight         1055.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-08 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.09140(10)
_cell_length_b                   7.8966(2)
_cell_length_c                   26.1412(5)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.90
_cell_measurement_theta_min      3.42
_cell_volume                     1651.49(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35109
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.249
_diffrn_reflns_theta_min         1.709
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.942
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0996 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.7206. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_description       plank
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 2995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0393P)^2^+4.0024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                6274
_reflns_number_total             6410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00517k2.cif
_cod_data_source_block           mc-res2o3
_cod_depositor_comments
'Adding full bibliography for 7707133--7707134.cif.'
_cod_database_code               7707134
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.741
_shelx_estimated_absorpt_t_min   0.114
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.878(19)
 0.122(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H2SB_$2-O2_$2 = O1S-H2SA_$2
 0.1 with sigma of 1
 H1SB-O3
 0.1 with sigma of 1
 H3SA-O1 = O2S_$1-H3SB
 0.1 with sigma of 1
 H10A-O1
 0.1 with sigma of 1
 H10A-O10 = H10B-O10
 0.87 with sigma of 0.02
 H4SA-O1S = H4SB-O8
 1 with sigma of 0.3
4. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB), O3S(H3SA,H3SB), O4S(H4SA,H4SB)
5.b Riding coordinates and stretchable bonds:
 O10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
;
_shelx_res_checksum              68506
_shelx_hkl_checksum              96748
_olex2_submission_special_instructions 'No special instructions were received'