Monoanionic {Mn(NO)}5 and Dianionic {Mn(NO)}6 Thiolatonitrosylmanganese Complexes: [(NO)Mn(L)2]- and [(NO)Mn(L)2]2- (LH2= 1,2-Benzenedithiol and Toluene-3,4-dithiol)
Chia-Huei Lin; Chien-Ge Chen; Ming-Li Tsai; Gene-Hsiang Lee; Wen-Feng Liaw; Inorganic Chemistry 47 (2008) 11435–11443; doi:10.1021/ic801553s

data_4306732
_publ_section_title
;
Monoanionic {Mn(NO)}5 and Dianionic {Mn(NO)}6 Thiolatonitrosylmanganese
Complexes: [(NO)Mn(L)2]- and [(NO)Mn(L)2]2- (LH2= 1,2-Benzenedithiol and
Toluene-3,4-dithiol)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11435
_journal_page_last               11443
_journal_paper_doi               10.1021/ic801553s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C52 H46 Mn N O P2 S4'
_chemical_formula_weight         946.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.109(3)
_cell_length_b                   18.340(3)
_cell_length_c                   17.035(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      9.52
_cell_volume                     4717.0(16)
_computing_cell_refinement       'Nonius CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_data_reduction        'NRCSDP DATRD2'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CAD4 Diffractometer'
_diffrn_measurement_method       '\w--2\q 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  0.0
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8310
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7810
_exptl_absorpt_correction_T_min  0.7302
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.90
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_exptl_crystal_size_min          0.30
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_refine_diff_density_min         -0.273
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8310
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_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                4513
_reflns_number_total             8310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801553s_si_001.cif
_cod_data_source_block           ic6275
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_original_cell_volume        4717.1(17)
_cod_database_code               4306732