Di-μ-aqua-bis[(trimethanol-<i>O</i>)sodium] <i>anti</i>-bis(μ-2-propanethiolato-<i>S</i>:<i>S</i>)bis[bis(2-propanethiolato-<i>S</i>)iron(II)] and bis(benzyltrimethylammonium) <i>anti</i>-bis(μ-2-propaneselenolato-<i>Se</i>:<i>Se</i>)bis[bis(2-propaneselenolato-<i>Se</i>)iron(II)]
Ralf Hauptmann; Jörg Lackmann; Changneng Chen; Gerald Henkel; Acta Crystallographica Section C 55 (1999) 1084–1087; doi:10.1107/S0108270199003704

data_2008690
_publ_section_title
;Di-\m-aqua-bis[(trimethanol-<i>O</i>)sodium]
 <i>anti</i>-bis(\m-2-propanethiolato-<i>S</i>:<i>S</i>)bis[bis(2-propanethiolato-<i>S</i>)iron(II)]
 and bis(benzyltrimethylammonium)
 <i>anti</i>-bis(\m-2-propaneselenolato-<i>Se</i>:<i>Se</i>)bis[bis(2-propaneselenolato-<i>Se</i>)iron(II)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1084
_journal_page_last               1087
_journal_paper_doi               10.1107/S0108270199003704
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C10 H16 N)2 ,[Fe2 (C3 H7 Se)6 ]2 '
_chemical_formula_moiety         'C38 H74 Fe2 N2 Se6'
_chemical_formula_sum            'C38 H74 Fe2 N2 Se6'
_chemical_formula_weight         1144.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol. C)'
_cell_angle_alpha                97.640(5)
_cell_angle_beta                 103.98(5)
_cell_angle_gamma                115.430(5)
_cell_formula_units_Z            1
_cell_length_a                   10.322(8)
_cell_length_b                   10.482(7)
_cell_length_c                   13.259(8)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1210.5(15)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1990a)'
_computing_data_reduction        'XDISK (Siemens, 1990b)'
_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 P4RA'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5578
_diffrn_reflns_theta_max         27.03
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 99
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.135
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columns
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.590
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5260
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/esd_max         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.5412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                4258
_reflns_number_total             5260
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            ka1304.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.5412P] 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^)+(0.0382P)^2^+1.5412P] 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               2008690