#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003986.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_2003986
loop_
_publ_author_name
'Simons, R. S.'
'Tessier, C. A.'
_publ_section_title
;
 Diiron Complex with Three Bridging Silyl Substituents
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1997
_journal_page_last               1998
_journal_paper_doi               10.1107/S0108270195002873
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallized from hexane'
_chemical_formula_sum            'C11 H15 Cl Fe2 O6 Si3'
_chemical_formula_weight         474.6
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.5660(10)
_cell_length_b                   9.5660(10)
_cell_length_c                   12.042(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     954.3(2)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       2θ-θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       -1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            437
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_number_parameters     44
_refine_ls_number_reflns         352
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.514
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+99.0000F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0429
_reflns_number_observed          352
_reflns_number_total             437
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            bk1089.cif
_cod_data_source_block           bk1089a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+99.0000F^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)+99.0000F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003986
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-x,-y,-z
-y,-y+x,z
-x+y,-x,z
-x,-y,1/2+z
y,-x+y,1/2+z
-y+x,x,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe(1) .6667 .3333 .1377(1) .030(1)
Si(1) .4851(3) .3619(3) .2500 .037(1)
Cl(1) .4881(6) .5718(6) .2500 .071(3)
C(1) .4941(8) .1855(8) .0650(6) .043(3)
C(2) .2604(9) .2047(10) .2500 .037(4)
O(1) .3843(6) .0921(6) .0151(5) .071(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si(1) Fe(1) C(1) . 85.9(3) yes
Si(1) Fe(1) Fe(1) 4 54.40(10) yes
C(1) Fe(1) Fe(1) 4 119.5(2) yes
C(1) Fe(1) Si(1) 8_655 86.4(3) yes
Si(1) Fe(1) Si(1) 8_655 89.50(10) yes
C(1) Fe(1) Si(1) 9_665 173.9(2) yes
C(1) Fe(1) C(1) 9_665 97.8(3) yes
Fe(1) Si(1) Cl(1) . 118.90(10) yes
Fe(1) Si(1) C(2) . 121.4(3) yes
Cl(1) Si(1) C(2) . 103.7(4) yes
Fe(1) Si(1) Fe(1) 4 71.20(10) yes
Fe(1) C(1) O(1) . 178.0(7) 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(1) Si(1) . 2.322(2) yes
Fe(1) C(1) . 1.777(6) yes
Fe(1) Fe(1) 4 2.7050(10) yes
Si(1) Cl(1) . 1.994(7) yes
Si(1) C(2) . 1.910(7) yes
C(1) O(1) . 1.152(7) yes
