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_7707133
_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         'C56 H58 N8 Na4 O33 Re4 S8, 2(C2 H6 O)'
_chemical_formula_sum            'C60 H70 N8 Na4 O35 Re4 S8'
_chemical_formula_weight         2556.48
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-27
_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                 92.749(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1076(4)
_cell_length_b                   18.6534(4)
_cell_length_c                   24.5013(6)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.822
_cell_measurement_theta_min      3.404
_cell_volume                     8266.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.984
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82272
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_min         2.967
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.061
_exptl_absorpt_correction_T_max  0.2414
_exptl_absorpt_correction_T_min  0.1119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1409 before and 0.0439 after correction. The Ratio of minimum to maximum transmission is 0.4635. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_description       block
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.074
_refine_diff_density_max         2.349
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         15442
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0146P)^2^+87.1744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13399
_reflns_number_total             15442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00517k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7707133--7707134.cif.'
_cod_database_code               7707133
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.423
_shelx_estimated_absorpt_t_min   0.212
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8S-H8S
 0.85 with sigma of 0.01
 O5S-H5S
 0.85 with sigma of 0.01
 O6S-H6SB = O6S-H6SA
 0.84 with sigma of 0.02
 O9S-H9SB = O9S-H9SA
 0.84 with sigma of 0.02
 O1S-H1SC = O1S-H1SD
 0.84 with sigma of 0.02
 C4S-C3S = C2S_$1-C1S_$1 = C6S-C5S = C7S_$2-C8S_$2
 1.54 with sigma of 0.02
 O4S-H4SE = O4S-H4SD
 0.84 with sigma of 0.02
 O3S-H3SC = O3S-H3SD
 0.84 with sigma of 0.02
 H2SE-O2S
 0.84 with sigma of 0.02
 O2S-H2SD
 0.84 with sigma of 0.02
 O7S-H7SA = O7S-H7SB
 0.84 with sigma of 0.02
 H11S-H7SB
 2.3 with sigma of 0.1
 Na1-H3SD
 2.6 with sigma of 0.04
 C3S-H8S
 1.893409 with sigma of 0.02
 Na3-H8S
 2.929874 with sigma of 0.02
 C1S-H5S
 1.89622 with sigma of 0.02
 Na2-H5S
 2.883118 with sigma of 0.02
 H6SA-H6SB
 1.33 with sigma of 0.04
 H9SB-H9SA
 1.33 with sigma of 0.04
 H1SD-H1SC
 1.33 with sigma of 0.04
 H3SD-H3SC
 1.33 with sigma of 0.04
 H4SE-H4SD
 1.33 with sigma of 0.04
 H2SD-H2SE
 1.33 with sigma of 0.04
 H2SE-Na1
 2.5 with sigma of 0.04
 H7SB-H7SA
 1.33 with sigma of 0.04
 H7SA-Na3
 2.8 with sigma of 0.2
3. Uiso/Uaniso restraints and constraints
Uanis(Na4) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O7S) \\sim Ueq, Uanis(C7S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O1S(H1SC,H1SD), O2S(H2SD,H2SE), O3S(H3SC,H3SD), O4S(H4SD,H4SE), O5S(H5S),
 O6S(H6SA,H6SB), O7S(H7SA,H7SB), O8S(H8S), O9S(H9SA,H9SB)
4.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C3S(H3SA,H3SB), C5S(H5SA,H5SB), C7S(H7SC,H7SD)
4.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), C27(H27),
  C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49)
4.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SC,H6SD,H6SE), C8S(H8SA,H8SB,
 H8SC)
4.e Idealised tetrahedral OH refined as rotating group:
 O10S(H10S), O11S(H11S)
;
_shelx_res_checksum              45332
_shelx_hkl_checksum              5856
_olex2_submission_special_instructions 'No special instructions were received'