#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/86/2008690.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008690
loop_
_publ_author_name
'Ralf Hauptmann'
'Jörg Lackmann'
'Changneng Chen'
'Gerald Henkel'
_publ_section_title
;Di-μ-aqua-bis[(trimethanol-O)sodium]
 anti-bis(μ-2-propanethiolato-S:S)bis[bis(2-propanethiolato-S)iron(II)]
 and bis(benzyltrimethylammonium)
 anti-bis(μ-2-propaneselenolato-Se:Se)bis[bis(2-propaneselenolato-Se)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       'ω 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/[σ²(Fo²)+(0.0382P)²+1.5412P] where P=(Fo²+2Fc²)/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>4σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Se1 0.15055(4) 0.78479(4) 0.72453(3) 0.02564(10) Uani d . 1 . Se
Se2 0.37059(4) 0.56580(4) 0.66209(3) 0.02770(11) Uani d . 1 . Se
Se3 0.08616(4) 0.63872(4) 0.41651(3) 0.02538(10) Uani d . 1 . Se
Fe 0.14338(6) 0.58995(5) 0.59683(4) 0.02248(13) Uani d . 1 . Fe
C1 0.3594(4) 0.9420(4) 0.7519(3) 0.0308(8) Uani d . 1 . C
H1A 0.4250(4) 0.8985(4) 0.7585(3) 0.041(5) Uiso d R 1 . H
C2 0.4155(5) 1.0563(5) 0.8579(3) 0.0406(10) Uani d . 1 . C
H2A 0.5173(5) 1.1313(5) 0.8703(3) 0.041(5) Uiso d R 1 . H
H2B 0.3494(5) 1.0993(5) 0.8534(3) 0.041(5) Uiso d R 1 . H
H2C 0.4142(5) 1.0113(5) 0.9164(3) 0.041(5) Uiso d R 1 . H
C3 0.3697(6) 1.0098(5) 0.6595(4) 0.0461(11) Uani d . 1 . C
H3A 0.4722(6) 1.0851(5) 0.6745(4) 0.041(5) Uiso d R 1 . H
H3B 0.3395(6) 0.9363(5) 0.5944(4) 0.041(5) Uiso d R 1 . H
H3C 0.3029(6) 1.0520(5) 0.6506(4) 0.041(5) Uiso d R 1 . H
C4 0.3419(6) 0.5072(5) 0.7953(3) 0.0408(10) Uani d . 1 . C
H4A 0.2345(6) 0.4542(5) 0.7826(3) 0.108(10) Uiso d R 1 . H
C5 0.4073(8) 0.6384(6) 0.8896(4) 0.066(2) Uani d . 1 . C
H5A 0.3921(8) 0.6082(6) 0.9530(4) 0.108(10) Uiso d R 1 . H
H5B 0.5144(8) 0.6946(6) 0.9022(4) 0.108(10) Uiso d R 1 . H
H5C 0.3592(8) 0.6974(6) 0.8736(4) 0.108(10) Uiso d R 1 . H
C6 0.4026(9) 0.4056(7) 0.8178(5) 0.081(2) Uani d . 1 . C
H6A 0.3877(9) 0.3774(7) 0.8818(5) 0.108(10) Uiso d R 1 . H
H6B 0.3526(9) 0.3196(7) 0.7579(5) 0.108(10) Uiso d R 1 . H
H6C 0.5095(9) 0.4554(7) 0.8283(5) 0.108(10) Uiso d R 1 . H
C7 0.1824(4) 0.5686(4) 0.3249(3) 0.0302(8) Uani d . 1 . C
H7A 0.1329(4) 0.4634(4) 0.3068(3) 0.050(5) Uiso d R 1 . H
C8 0.3480(5) 0.6261(5) 0.3849(3) 0.0406(10) Uani d . 1 . C
H8A 0.3928(5) 0.5912(5) 0.3400(3) 0.050(5) Uiso d R 1 . H
H8B 0.3985(5) 0.7313(5) 0.4044(3) 0.050(5) Uiso d R 1 . H
H8C 0.3588(5) 0.5930(5) 0.4491(3) 0.050(5) Uiso d R 1 . H
C9 0.1562(6) 0.6150(5) 0.2215(3) 0.0433(11) Uani d . 1 . C
H9A 0.2012(6) 0.5821(5) 0.1758(3) 0.050(5) Uiso d R 1 . H
H9B 0.0488(6) 0.5727(5) 0.1847(3) 0.050(5) Uiso d R 1 . H
H9C 0.2018(6) 0.7201(5) 0.2388(3) 0.050(5) Uiso d R 1 . H
N 0.7943(4) 0.8905(3) 0.6448(2) 0.0274(7) Uani d . 1 . N
C10 0.6693(4) 0.9302(4) 0.6247(3) 0.0306(8) Uani d . 1 . C
H10A 0.6473(4) 0.9447(4) 0.5539(3) 0.041(4) Uiso d R 1 . H
H10B 0.5799(4) 0.8524(4) 0.6299(3) 0.041(4) Uiso d R 1 . H
H10C 0.7006(4) 1.0190(4) 0.6776(3) 0.041(4) Uiso d R 1 . H
C11 0.7428(5) 0.7477(4) 0.5652(3) 0.0363(9) Uani d . 1 . C
H11A 0.7181(5) 0.7578(4) 0.4932(3) 0.041(4) Uiso d R 1 . H
H11B 0.8229(5) 0.7221(4) 0.5784(3) 0.041(4) Uiso d R 1 . H
H11C 0.6544(5) 0.6721(4) 0.5735(3) 0.041(4) Uiso d R 1 . H
C12 0.9301(5) 1.0063(4) 0.6304(3) 0.0338(9) Uani d . 1 . C
H12A 0.9040(5) 1.0192(4) 0.5593(3) 0.041(4) Uiso d R 1 . H
H12B 0.9671(5) 1.0970(4) 0.6832(3) 0.041(4) Uiso d R 1 . H
H12C 1.0078(5) 0.9773(4) 0.6398(3) 0.041(4) Uiso d R 1 . H
C13 0.8317(5) 0.8678(4) 0.7573(3) 0.0302(8) Uani d . 1 . C
H13A 0.9079(5) 0.8369(4) 0.7665(3) 0.048(5) Uiso d R 1 . H
H13B 0.7421(5) 0.7904(4) 0.7626(3) 0.048(5) Uiso d R 1 . H
C14 0.8878(4) 1.0025(4) 0.8480(3) 0.0290(8) Uani d . 1 . C
C15 0.7875(5) 1.0262(5) 0.8901(3) 0.0355(9) Uani d . 1 . C
H15A 0.6810(5) 0.9566(5) 0.8605(3) 0.048(5) Uiso d R 1 . H
C16 0.8397(6) 1.1480(5) 0.9748(3) 0.0432(11) Uani d . 1 . C
H16A 0.7690(6) 1.1643(5) 1.0029(3) 0.048(5) Uiso d R 1 . H
C17 0.9917(6) 1.2457(5) 1.0185(4) 0.0507(12) Uani d . 1 . C
H17A 1.0279(6) 1.3301(5) 1.0773(4) 0.048(5) Uiso d R 1 . H
C18 1.0914(6) 1.2227(6) 0.9771(4) 0.0538(13) Uani d . 1 . C
H18A 1.1980(6) 1.2918(6) 1.0072(4) 0.048(5) Uiso d R 1 . H
C19 1.0411(5) 1.1013(5) 0.8927(3) 0.0419(10) Uani d . 1 . C
H19A 1.1123(5) 1.0850(5) 0.8654(3) 0.048(5) Uiso d R 1 . H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se2 Fe Se1 . . 110.58(3) yes
Se2 Fe Se3 . 2_566 110.13(6) yes
Se1 Fe Se3 . 2_566 105.85(5) yes
Se2 Fe Se3 . . 117.76(2) yes
Se1 Fe Se3 . . 106.51(5) yes
Se3 Fe Se3 2_566 . 105.25(3) yes
C1 Se1 Fe . . 100.04(11) yes
C4 Se2 Fe . . 99.11(14) yes
C7 Se3 Fe . 2_566 103.53(12) yes
C7 Se3 Fe . . 111.06(12) yes
Fe Se3 Fe . 2_566 74.750(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe Se1 . 2.4359(13) yes
Fe Se2 . 2.429(2) yes
Fe Se3 . 2.4957(15) yes
Fe Se3 2_566 2.4895(15) yes
Se1 C1 . 1.977(4) no
Se2 C4 . 1.993(4) no
Se3 C7 . 1.994(4) no
Se3 Fe 2_566 2.4895(15) no
C1 C3 . 1.499(6) no
C1 C2 . 1.520(5) no
C4 C6 . 1.478(7) no
C4 C5 . 1.500(6) no
C7 C8 . 1.500(6) no
C7 C9 . 1.516(5) no
N C12 . 1.485(5) no
N C10 . 1.494(5) no
N C11 . 1.504(5) no
N C13 . 1.525(5) no
C13 C14 . 1.511(5) no
C14 C15 . 1.381(5) no
C14 C19 . 1.380(6) no
C15 C16 . 1.386(6) no
C16 C17 . 1.367(7) no
C17 C18 . 1.368(7) no
C18 C19 . 1.383(6) no
