Synthesis, characterization and biological evaluation of new manganese metal carbonyl compounds that contain sulfur and selenium ligands as a promising new class of CORMs.
Amorim, André L; Peterle, Marcos M.; Guerreiro, Ana; Coimbra, Daniel F.; Heying, Renata S.; Caramori, Giovani F.; Braga, Antonio L.; Bortoluzzi, Adailton J.; Neves, Ademir; Bernardes, Gonçalo J L; Peralta, Rosely A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5574–5584; doi:10.1039/c9dt00616h

data_1550812
_publ_section_title
;
 Synthesis, characterization and biological evaluation of new manganese
 metal carbonyl compounds that contain sulfur and selenium ligands as a
 promising new class of CORMs.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5574
_journal_page_last               5584
_journal_paper_doi               10.1039/c9dt00616h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C21 H23 Br Mn N O3 Se2'
_chemical_formula_sum            'C21 H23 Br Mn N O3 Se2'
_chemical_formula_weight         630.17
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-30 deposited with the CCDC.    2019-03-28 downloaded from the CCDC.
;
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_cell_length_c                   13.3682(5)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      2.68
_cell_volume                     1156.72(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
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;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.04
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5046
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+6.5682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4234
_reflns_number_total             5046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00616h2.cif
_cod_data_source_block           bzlse
_cod_depositor_comments
'Adding full bibliography for 1550812--1550814.cif.'
_cod_database_code               1550812
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54517