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_7058310
_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_formula_moiety         'C34 H26 Mn2 N2 O11 S2'
_chemical_formula_sum            'C34 H23 Mn2 N2 O11 S2'
_chemical_formula_weight         809.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_audit_update_record
;
2019-03-15 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.952(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6906(2)
_cell_length_b                   14.7229(3)
_cell_length_c                   20.8244(4)
_cell_measurement_reflns_used    10125
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      29.1895
_cell_measurement_theta_min      3.5819
_cell_volume                     3462.93(12)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
  1 omega  -44.00  -17.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -77.0000  120.0000 27

  2 omega    4.00   31.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000    0.0000 27

  3 omega  -17.00    8.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -37.0000   30.0000 25

  4 omega  -20.00   50.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  -90.0000 70

  5 omega  -82.00  -57.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  141.0000   42.0000 25

  6 omega  -58.00  -31.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -37.0000   30.0000 27

  7 omega  -23.00    4.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000 -150.0000 27

  8 omega  -22.00   51.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000   60.0000 73

  9 omega  -17.00   10.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -120.0000 27

 10 omega  -24.00    3.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  -90.0000 27

 11 omega  -10.00   25.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000   60.0000 35

 12 omega  -92.00  -21.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  161.0000  -88.0000 71

 13 omega  -44.00  -14.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  141.0000   42.0000 30

 14 omega   15.00   42.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -       19.0585  -77.0000  120.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0012754000
_diffrn_orient_matrix_UB_12      -0.0467865000
_diffrn_orient_matrix_UB_13      -0.0079426000
_diffrn_orient_matrix_UB_21      0.0075894000
_diffrn_orient_matrix_UB_22      -0.0112953000
_diffrn_orient_matrix_UB_23      0.0339494000
_diffrn_orient_matrix_UB_31      -0.0623202000
_diffrn_orient_matrix_UB_32      -0.0023260000
_diffrn_orient_matrix_UB_33      -0.0051958000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34581
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+1.1401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                6744
_reflns_number_total             8331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj06271d2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7058308--7058310.cif.'
_cod_original_cell_volume        3462.92(12)
_cod_database_code               7058310
_chemical_oxdiff_formula         'C6 H8 N4 O4 Mn1 Se1'
_chemical_oxdiff_usercomment     'YELLOW COLOURBLOCK, 200K, 0.28 0.14 0.06'
_reflns_odcompleteness_completeness 99.53
_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
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C20(H20), C23(H23), C24(H24), C28(H28), C32(H32), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C5(H5), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'