Bis(μ-3,7-diethyl-3,7-diazanonane-1,9-dithiolato)dimanganese(II)
Jörg Schneider; Birgit Schnautz; Ralf Hauptmann; Gerald Henkel; Acta Crystallographica Section C 55 (1999) 489–491; doi:10.1107/S0108270198016485

data_2008374
_publ_section_title
;
 Bis(\m-3,7-diethyl-3,7-diazanonane-1,9-dithiolato)dimanganese(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              489
_journal_page_last               491
_journal_paper_doi               10.1107/S0108270198016485
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn2 (C11 H24 N2 S2)2]'
_chemical_formula_moiety         'C22 H48 Mn2 N4 S4'
_chemical_formula_sum            'C22 H48 Mn2 N4 S4'
_chemical_formula_weight         606.76
_chemical_name_systematic
;
Bis{\m-[N,N'-diethyl-N,N'-bis(\b-mercaptoethyl)-1,3-
propanediamine]}dimanganese(II).
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol. C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 132.390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.392(6)
_cell_length_b                   8.0410(10)
_cell_length_c                   18.168(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2847.6(11)
_computing_cell_refinement       'P3 Diffractometer Control Program'
_computing_data_collection
'P3 Diffractometer Control Program (Siemens, 1991)'
_computing_data_reduction        'XDISK in P3 Diffractometer Control Program'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Siemens P4-RA'
_diffrn_measurement_method       \w
_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  0.015
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3828
_diffrn_reflns_theta_max         27.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 99
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.20
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.165
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3113
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.7817P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                2861
_reflns_number_total             3113
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            jz1322.cif
_cod_data_source_block           jz1322
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.7817P] 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^)+(0.0298P)^2^+0.7817P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2847.6(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008374