A five-coordinate, sixteen-electron manganese(I) complex [Mn(CO)3(S,S‒C6H4)]− stabilized by S,S π-donation from chelating [S,S‒C6H4]2−
Lee, Chien-Ming; Lin, Ging-Yi; Hsieh, Chung-Hung; Hu, Ching-Han; Lee, Gene-Hsiang; Peng, Shie-Ming; Liaw, Wen-Feng; Journal of the Chemical Society, Dalton Transactions  (1999) 2393–; doi:10.1039/a903538i

data_7027521
_publ_section_title
;
 A five-coordinate, sixteen-electron manganese(I) complex
 [Mn(CO)3(S,S--C6H4)]&#x2212; stabilized by S,S \p-donation from chelating
 [S,S--C6H4]2&#x2212;
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2393
_journal_paper_doi               10.1039/a903538i
_journal_year                    1999
_chemical_formula_moiety         'C45 H34 N O3 P2 S2 Mn '
_chemical_formula_sum            'C45 H34 Mn N O3 P2 S2'
_chemical_formula_weight         817.77
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.618(15)
_cell_angle_beta                 80.504(23)
_cell_angle_gamma                89.759(20)
_cell_formula_units_Z            2
_cell_length_a                   10.030(3)
_cell_length_b                   14.2591(20)
_cell_length_c                   14.396(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.41
_cell_measurement_theta_min      9.50
_cell_volume                     2030.1(8)
_computing_cell_refinement       CAD4-express
_computing_data_collection       CAD4-express
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7128
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.53
_exptl_absorpt_correction_T_max  0.8342
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             845.65
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       1234(128)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     488
_refine_ls_number_reflns         4475
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.037
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          4475
_reflns_number_total             7112
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            903538Isup1.cif
_cod_data_source_block           ic5802
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^2^)' 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^(F)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C45 H34 N O3 P2 S2 Mn '
_cod_database_code               7027521