Self-assembly of manganese(i) based thiolato bridged dinuclear metallacycles: synthesis, characterization, cytotoxicity evaluation and CO-releasing studies
Kumar, Udit; Jose, Shilpa; Divya, Dhanaraj; Vidhyapriya, Pitchavel; Sakthivel, Natarajan; Manimaran, Bala.; New Journal of Chemistry 43 (2019) 7520–; doi:10.1039/C8NJ06271D

data_7058308
_publ_section_title
;
 Self-assembly of manganese(i) based thiolato bridged dinuclear
 metallacycles: synthesis, characterization, cytotoxicity evaluation and
 CO-releasing studies
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7520
_journal_paper_doi               10.1039/C8NJ06271D
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C31 H24 Mn2 N2 O6 S2'
_chemical_formula_sum            'C31 H24 Mn2 N2 O6 S2'
_chemical_formula_weight         694.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-08-15
_audit_creation_method
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Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
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_audit_update_record
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2018-12-07 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3670(11)
_cell_length_b                   9.2268(3)
_cell_length_c                   12.8639(7)
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    199.95(10)
_cell_measurement_theta_max      29.0885
_cell_measurement_theta_min      3.5747
_cell_volume                     3010.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      199.95(10)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 000
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_details
;
  1 omega  -22.00    3.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -102.0000   49.0000 25

  2 omega  -60.00  -35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000  -30.0000 25

  3 omega  -16.00   21.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -150.0000 37

  4 omega  -92.00  -64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000 -120.0000 28

  5 omega  -51.00   -7.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  124.0000   52.0000 44

  6 omega   -2.00   25.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -180.0000 27

  7 omega   -7.00   20.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  -30.0000 27

  8 omega   -8.00   46.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   37.0000 -150.0000 54
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0052277000
_diffrn_orient_matrix_UB_12      -0.0107648000
_diffrn_orient_matrix_UB_13      0.0536338000
_diffrn_orient_matrix_UB_21      0.0262320000
_diffrn_orient_matrix_UB_22      -0.0206056000
_diffrn_orient_matrix_UB_23      -0.0120981000
_diffrn_orient_matrix_UB_31      0.0081405000
_diffrn_orient_matrix_UB_32      0.0732478000
_diffrn_orient_matrix_UB_33      0.0044744000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14811
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.58
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5321
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420.3293
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6032
_refine_diff_density_min         -0.4122
_refine_diff_density_rms         0.1031
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.36(6)
_refine_ls_d_res_high            0.7295
_refine_ls_d_res_low             5.6881
_refine_ls_goodness_of_fit_ref   1.0313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0313
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.3467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.621
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              -17
_reflns_number_gt                4867
_reflns_number_total             6159
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8nj06271d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058308--7058310.cif.'
_cod_database_code               7058308
_chemical_oxdiff_usercomment     'YELLOWCOLOUR PLATE, 200K, 0.45 0.4 0.1'
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C51) = Uanis(C21) = Uanis(C29) = Uanis(C5)
Uanis(C2) = Uanis(C1)
Uanis(C5) = Uanis(C51) = Uanis(C1) = Uanis(C38) = Uanis(C2) = Uanis(C47) =
Uanis(C52) = Uanis(C41) = Uanis(C32) = Uanis(C34)
Uanis(C5) = Uanis(C51) = Uanis(C38) = Uanis(C1) = Uanis(C2)
3. Others
 Sof(H38c)=Sof(H38d)=Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(C5)=Sof(H5a)=Sof(H5b)=1-
 FVAR(1)
 Sof(H38a)=Sof(H38b)=Sof(C51)=Sof(H51a)=Sof(H51b)=Sof(C2)=Sof(H2a)=Sof(H2b)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C38(H38c,H38d), C38(H38a,H38b), C51(H51a,H51b), C1(H1a,H1b), C2(H2a,H2b),
 C5(H5a,H5b)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
 C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C39(H39), C41(H41), C46(H46),
  C47(H47), C52(H52)
;
_olex2_submission_special_instructions 'No special instructions were received'