The first examples of triply bonded dirhenium(II,II) complexes that contain bis(diphenylphosphino)methane and dithiocarbamato ligands: spectroscopic, structural, cytotoxicity and computational studies
Mandal, Suman; Mallick, Suman; Garu, Purnananda; Chowdhury, Jagannath; Samadder, Asmita; Das, Jayeeta; Khuda-Bukhsh, Anisur Rahman; Chattopadhyay, Swarup; New Journal of Chemistry 44 (2020) 4081–4091; doi:10.1039/C9NJ06122C

data_7059320
_publ_section_title
;
 The first examples of triply bonded dirhenium(II,II) complexes that
 contain bis(diphenylphosphino)methane and dithiocarbamato ligands:
 spectroscopic, structural, cytotoxicity and computational studies
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4081
_journal_page_last               4091
_journal_paper_doi               10.1039/C9NJ06122C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C45 H62 N4 P2 Re2 S8'
_chemical_formula_sum            'C45 H62 N4 P2 Re2 S8'
_chemical_formula_weight         1349.80
_chemical_name_systematic        dtc
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                85.129(7)
_cell_angle_beta                 78.968(7)
_cell_angle_gamma                68.600(6)
_cell_formula_units_Z            2
_cell_length_a                   10.972(3)
_cell_length_b                   11.579(3)
_cell_length_c                   22.431(6)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.7
_cell_volume                     2603.9(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_unetI/netI     0.2123
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         1.850
_exptl_absorpt_coefficient_mu    5.063
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3125
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.339
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.00042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         11126
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5482
_reflns_number_total             11126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06122c2.cif
_cod_data_source_block           rg31072017_0m_a
_cod_depositor_comments
;Adding full bibliography for 7059320.cif.

 Adding full bibliography for 7059320.cif.
;
_cod_original_cell_volume        2603.9(11)
_cod_database_code               7059320
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.631
_shelx_estimated_absorpt_t_min   0.480
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H9A(0.037) H9B(0.037) H29(0.033) H45(0.045) H33(0.033) H7A(0.038)
 H7B(0.038) H36(0.043) H21A(0.03) H21B(0.03) H19A(0.031) H19B(0.031) H23(0.051)
 H31(0.033) H41(0.045) H27(0.051) H37(0.043) H43(0.045) H44(0.045) H17A(0.043)
 H17B(0.043) H26(0.051) H32(0.033) H25(0.051) H24(0.051) H30(0.033) H38(0.043)
 H14A(0.055) H14B(0.055) H18A(0.103) H18B(0.103) H18C(0.103) H8A(0.084)
 H8B(0.084) H8C(0.084) H10A(0.061) H10B(0.061) H10C(0.061) H35(0.043)
 H39(0.043) H20A(0.058) H20B(0.058) H20C(0.058) H12A(0.058) H12B(0.058)
 H13A(0.1) H13B(0.1) H13C(0.1) H42(0.045) H15A(0.091) H15B(0.091) H15C(0.091)
 H2A(0.07) H2B(0.07) H3A(0.106) H3B(0.106) H3C(0.106) H4A(0.084) H4B(0.084)
 H5A(0.104) H5B(0.104) H5C(0.104)
 Fixed X: H9A(1.143327) H9B(1.041421) H29(0.453507) H45(0.736971)
 H33(0.185418) H7A(0.93209) H7B(1.080466) H36(0.010999) H21A(0.420429)
 H21B(0.294403) H19A(-0.105928) H19B(-0.048821) H23(0.620525) H31(0.103708)
 H41(0.432686) H27(0.630043) H37(0.062371) H43(0.79313) H44(0.876111)
 H17A(0.175278) H17B(0.024964) H26(0.844192) H32(0.036818) H25(0.952056)
 H24(0.839577) H30(0.307908) H38(0.279632) H14A(0.543603) H14B(0.4238)
 H18A(0.21802) H18B(0.17859) H18C(0.072693) H8A(1.105414) H8B(0.951829)
 H8C(1.031353) H10A(1.115489) H10B(0.962166) H10C(1.061978) H35(0.170692)
 H39(0.446052) H20A(0.035466) H20B(-0.039834) H20C(-0.120201) H12A(0.716804)
 H12B(0.726669) H13A(0.792463) H13B(0.899782) H13C(0.816263) H42(0.570102)
 H15A(0.358457) H15B(0.385977) H15C(0.4909) H2A(0.322289) H2B(0.34042)
 H3A(0.181731) H3B(0.205735) H3C(0.131115) H4A(0.602865) H4B(0.511947)
 H5A(0.454678) H5B(0.514081) H5C(0.369939)
 Fixed Y: H9A(0.387437) H9B(0.524075) H29(0.946304) H45(0.820288)
 H33(0.807613) H7A(0.253404) H7B(0.244988) H36(1.024417) H21A(0.990597)
 H21B(0.958625) H19A(0.6203) H19B(0.707674) H23(0.647183) H31(1.039751)
 H41(1.12684) H27(0.927306) H37(1.096251) H43(1.145059) H44(0.93435)
 H17A(0.362599) H17B(0.412045) H26(0.891495) H32(0.919372) H25(0.734482)
 H24(0.620485) H30(1.054443) H38(1.078659) H14A(0.291299) H14B(0.404234)
 H18A(0.437451) H18B(0.319169) H18C(0.449669) H8A(0.174316) H8B(0.209291)
 H8C(0.098241) H10A(0.462651) H10B(0.490641) H10C(0.353095) H35(0.935772)
 H39(0.986215) H20A(0.752611) H20B(0.677186) H20C(0.799429) H12A(0.180081)
 H12B(0.24562) H13A(0.32474) H13B(0.238132) H13C(0.374527) H42(1.245233)
 H15A(0.238603) H15B(0.265858) H15C(0.156863) H2A(0.562243) H2B(0.586947)
 H3A(0.759411) H3B(0.791236) H3C(0.69947) H4A(0.673282) H4B(0.634078)
 H5A(0.875005) H5B(0.826556) H5C(0.833875)
 Fixed Z: H9A(0.208887) H9B(0.212159) H29(0.062864) H45(0.303325)
 H33(0.154831) H7A(0.294346) H7B(0.278741) H36(0.40453) H21A(0.204341)
 H21B(0.234135) H19A(0.361542) H19B(0.317232) H23(0.074473) H31(0.010148)
 H41(0.274324) H27(0.171452) H37(0.485619) H43(0.272333) H44(0.293579)
 H17A(0.336503) H17B(0.366814) H26(0.122534) H32(0.090164) H25(0.055155)
 H24(0.026207) H30(-0.001148) H38(0.484568) H14A(0.00564) H14B(0.036205)
 H18A(0.424904) H18B(0.435718) H18C(0.454985) H8A(0.185166) H8B(0.18967)
 H8C(0.228557) H10A(0.110675) H10B(0.127567) H10C(0.124613) H35(0.320616)
 H39(0.403412) H20A(0.399147) H20B(0.442252) H20C(0.410181) H12A(0.066396)
 H12B(0.122777) H13A(0.002379) H13B(0.039509) H13C(0.060335) H42(0.265099)
 H15A(0.053912) H15B(0.116334) H15C(0.076398) H2A(0.496442) H2B(0.561335)
 H3A(0.488941) H3B(0.551249) H3C(0.549309) H4A(0.516469) H4B(0.570567)
 H5A(0.525286) H5B(0.584753) H5C(0.581585)
;
_shelx_res_checksum              72984
_olex2_submission_original_sample_id suman
_olex2_submission_special_instructions 'No special instructions were received'