Selenolato-Bridged Manganese(I)-Based Dinuclear Metallacycles as Potential Anticancer Agents and Photo-CORMs
Kumar, Udit; Roy, Sritama; Jha, Raushan Kumar; Vidhyapriya, Pitchavel; Sakthivel, Natarajan; Manimaran, Bala.; ACS Omega 4 (2019) 1923–; doi:10.1021/acsomega.8b03177

data_4514948
_publ_section_title
;
 Selenolato-Bridged Manganese(I)-Based Dinuclear Metallacycles as
 Potential Anticancer Agents and Photo-CORMs
;
_journal_issue                   1
_journal_name_full               'ACS Omega'
_journal_page_first              1923
_journal_paper_doi               10.1021/acsomega.8b03177
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C34 H26 Mn2 N2 O11 Se2'
_chemical_formula_sum            'C34 H26 Mn2 N2 O11 Se2'
_chemical_formula_weight         906.37
_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             2017-12-26
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.744(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7532(6)
_cell_length_b                   14.9001(7)
_cell_length_c                   20.9384(14)
_cell_measurement_reflns_used    8109
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      29.0911
_cell_measurement_theta_min      3.8631
_cell_volume                     3529.2(4)
_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(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
  1 omega  -22.00    5.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000   60.0000 27

  2 omega  -22.00    5.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -150.0000 27

  3 omega  -42.00   22.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   99.0000  -40.0000 64

  4 omega  -16.00   25.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000   90.0000 41

  5 omega  -92.00  -67.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000  150.0000 25

  6 omega  -40.00  -14.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  -90.0000 26

  7 omega   11.00   38.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  -90.0000 27

  8 omega    3.00   53.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000   90.0000 50

  9 omega   -3.00   51.00   1.0000   35.0700
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000 -150.0000 54
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0574371000
_diffrn_orient_matrix_UB_12      0.0031948000
_diffrn_orient_matrix_UB_13      -0.0221252000
_diffrn_orient_matrix_UB_21      0.0043321000
_diffrn_orient_matrix_UB_22      -0.0449675000
_diffrn_orient_matrix_UB_23      -0.0102380000
_diffrn_orient_matrix_UB_31      -0.0247626000
_diffrn_orient_matrix_UB_32      -0.0153121000
_diffrn_orient_matrix_UB_33      0.0253746000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22426
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.87
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61011
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                6135
_reflns_number_total             8200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b03177_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        3529.3(3)
_cod_database_code               4514948
_chemical_oxdiff_formula         'C20 H36 N4 O3 Mn2 Se2'
_chemical_oxdiff_usercomment     'RED COLOUR BLOCK, 200K, 0.14 0.26 0.06'
_reflns_odcompleteness_completeness 99.18
_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:
 C9(H9A,H9B), C1D(H1DA,H1DB), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C1B(H1B), C1F(H1F), C1G(H1G), C21(H21), C24(H24),
  C25(H25), C27(H27)
;