Synthesis and Characterization of the Five-Coordinate Sixteen-Electron Manganese(I) Complex [Mn(CO)3(S-C6H4-NH)]-
Wen-Feng Liaw; Chien-Ming Lee; Gene-Hsiang Lee; Shie-Ming Peng; Inorganic Chemistry 37 (1998) 6396–6398; doi:10.1021/ic9809153

data_4323196
_publ_contact_author             'Wen-Feng Liaw'
_publ_contact_author_address
;
  Department of Chemistry
  National Changhua University of Education
  Changhua
  Taiwan 50058
;
_publ_contact_author_fax         886-4-7211190
_publ_contact_author_phone       '886-4-7232105 ext.3514'
_publ_section_title
;
 Synthesis and Characterization of the Five-Coordinate Sixteen-Electron
 Manganese(I) Complex [Mn(CO)3(S-C6H4-NH)]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6396
_journal_page_last               6398
_journal_paper_doi               10.1021/ic9809153
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C45 H35 N2 O3 P2 S Mn '
_chemical_formula_sum            'C45 H35 Mn N2 O3 P2 S'
_chemical_formula_weight         800.72
_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                89.836(13)
_cell_angle_beta                 88.889(24)
_cell_angle_gamma                81.595(22)
_cell_formula_units_Z            2
_cell_length_a                   9.925(3)
_cell_length_b                   14.2507(20)
_cell_length_c                   14.202(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.61
_cell_measurement_theta_min      8.20
_cell_volume                     1986.8(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  0.018
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6975
_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    0.55
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.7576
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       plate
_exptl_crystal_F_000             829.44
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     487
_refine_ls_number_reflns         3875
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.010
_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         0.043
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          3875
_reflns_number_total             6959
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic9809153.cif
_cod_data_source_block           cpnd
_cod_depositor_comments
;
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_cell_volume        1986.8(7)
_cod_original_formula_sum        'C45 H35 N2 O3 P2 S Mn '
_cod_database_code               4323196