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_7058309
_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         'C36 H22 Mn2 N2 O10 S2'
_chemical_formula_sum            'C36 H22 Mn2 N2 O10 S2'
_chemical_formula_weight         816.56
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_audit_update_record
;
2018-12-07 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.723(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2873(5)
_cell_length_b                   18.2654(9)
_cell_length_c                   17.1259(6)
_cell_measurement_reflns_used    8538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1830
_cell_measurement_theta_min      3.7838
_cell_volume                     3490.0(3)
_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      293(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0173050000
_diffrn_orient_matrix_UB_12      0.0372961000
_diffrn_orient_matrix_UB_13      0.0005872000
_diffrn_orient_matrix_UB_21      0.0036634000
_diffrn_orient_matrix_UB_22      0.0028832000
_diffrn_orient_matrix_UB_23      -0.0408651000
_diffrn_orient_matrix_UB_31      -0.0610931000
_diffrn_orient_matrix_UB_32      -0.0103831000
_diffrn_orient_matrix_UB_33      -0.0091994000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32839
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         3.79
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82183
_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    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.7688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                6430
_reflns_number_total             8350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj06271d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7058308--7058310.cif.'
_cod_original_cell_volume        3489.9(3)
_cod_database_code               7058309
_chemical_oxdiff_formula         'C12 H10 N2 O2 Mn2 S2'
_chemical_oxdiff_usercomment     'RED COLOUR BLOCK, 295K, 0.75 0.38 0.2'
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C9(H9), C15(H15), C19(H19), C28(H28), C30(H30),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C52(H52), C57(H57), C63(H63)
;