Syntheses, Reactivity, and π-Donating Ligand Metathesis Reaction of Five-Coordinate Sixteen-Electron Manganese(I) Complexes: Crystal Structures of [Mn(CO)3(-TeC6H4-o-NH-)]-, [(Mn(CO)3)2(μ-SC6H4-o-S-S-C6H4-o-μ-S-)], [(CO)3Mn(μ-SC6H4-o-NH2-)]2, and [(CO)3Mn(μ-SC8N2H4-o-S-)]22-
Wen-Feng Liaw; Chien-Kuo Hsieh; Ging-Yi Lin; Gene-Hsiang Lee; Inorganic Chemistry 40 (2001) 3468–3475; doi:10.1021/ic000795a

data_4319891
_publ_section_title
;
 Syntheses, Reactivity, and \p-Donating Ligand Metathesis Reaction of
 Five-Coordinate Sixteen-Electron Manganese(I) Complexes: Crystal
 Structures of [Mn(CO)3(-TeC6H4-o-NH-)]-,
 [(Mn(CO)3)2(\m-SC6H4-o-S-S-C6H4-o-\m-S-)], [(CO)3Mn(\m-SC6H4-o-NH2-)]2,
 and [(CO)3Mn(\m-SC8N2H4-o-S-)]22-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3468
_journal_page_last               3475
_journal_paper_doi               10.1021/ic000795a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C22 H22 Mn2 N2 O7 S2'
_chemical_formula_weight         600.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.490(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2562(2)
_cell_length_b                   25.1443(2)
_cell_length_c                   20.0981(3)
_cell_measurement_reflns_used    7031
_cell_measurement_temperature    295(2)
_cell_volume                     5507.41(14)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20571
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        5
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_type   ' emirical used sadabs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00018(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_obs          0.0748
_refine_ls_shift/esd_max         0.029
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+1.0989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1641
_refine_ls_wR_factor_obs         0.1379
_reflns_number_observed          5762
_reflns_number_total             9262
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000795a_2.cif
_cod_data_source_block           ic6490
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+1.0989P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+1.0989P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319891