#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004721.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_2004721
loop_
_publ_author_name
'Simons, R. S.'
'Tessier, C. A.'
_publ_section_title
;
 [Fe₂(CO)₄(PMe₃)₄(μ-H)(μ-SiCl₂)][Fe(CO)₄(SiCl₃)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              840
_journal_page_last               842
_journal_paper_doi               10.1107/S0108270195013825
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Fe2 H (Si Cl2) (C O)4 (C3 H9 P)4] [Fe (Si Cl3) (C O)4]'
_chemical_formula_sum            'C20 H37 Cl5 Fe3 O8 P4 Si2'
_chemical_formula_weight         930.4
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.411(2)
_cell_length_b                   14.454(3)
_cell_length_c                   15.800(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    119
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1920.3(7)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4299
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2415
_exptl_absorpt_correction_type
'semi-empirical via \y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_hydrogen_treatment
'H atoms refined with riding model, fixed U~iso~'
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2972
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0008F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0432
_reflns_number_observed          2972
_reflns_number_total             3524
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            fg1051.cif
_cod_data_source_block           fg1051a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004721
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+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) .33209(12) .89647 .56639(7) .0132(3)
Fe(2) .37144(13) .85382(11) .74807(6) .0156(3)
Fe(3) .93271(14) .29936(11) .84637(7) .0231(4)
P(1) .1493(2) 1.01008(16) .54853(13) .0173(6)
P(2) .4221(2) .86635(16) .43725(12) .0174(6)
P(3) .4589(3) .75213(17) .84443(14) .0256(7)
P(4) .2824(3) .96590(17) .83475(13) .0227(6)
Cl(1) .3885(3) .64469(15) .60299(13) .0243(6)
Cl(2) .7109(2) .76178(17) .62933(13) .0257(6)
Cl(3) 1.1359(3) .4963(2) .75624(16) .0512(9)
Cl(4) 1.3649(3) .33440(19) .83313(17) .0420(8)
Cl(5) 1.1842(3) .47446(19) .95710(14) .0372(7)
Si(1) .4629(2) .78063(17) .63383(13) .0160(6)
Si(2) 1.1420(3) .39491(19) .84892(14) .0229(7)
O(1) .5988(7) 1.0268(4) .5842(4) .0262(19)
O(2) .0679(7) .7686(5) .5330(4) .030(2)
O(3) .6781(7) .9489(5) .7622(4) .034(2)
O(4) .0713(7) .7491(5) .7429(4) .037(2)
O(5) .7474(8) .4656(6) .8795(5) .053(3)
O(6) 1.0238(8) .2694(6) .6712(4) .047(3)
O(7) 1.0826(8) .1927(5) .9834(4) .050(3)
O(8) .6647(8) .1693(6) .8371(5) .055(3)
C(1) .4940(9) .9761(6) .5760(5) .018(2)
C(2) .1698(10) .8170(6) .5474(5) .019(2)
C(3) .5591(9) .9113(6) .7549(5) .019(2)
C(4) .1887(10) .7896(6) .7442(5) .024(3)
C(5) -.0138(9) 1.0035(7) .6219(5) .029(3)
C(6) .0353(10) 1.0173(7) .4498(5) .030(3)
C(7) .2255(9) 1.1263(6) .5585(5) .021(2)
C(8) .3533(12) .9395(6) .3503(5) .031(3)
C(9) .6357(9) .8754(6) .4271(5) .026(3)
C(10) .3817(10) .7515(6) .3959(5) .026(3)
C(11) .6447(13) .7803(7) .8972(7) .056(4)
C(12) .3258(14) .7308(7) .9294(7) .052(4)
C(13) .4999(14) .6353(6) .8117(6) .042(3)
C(14) .2806(11) 1.0815(6) .7904(6) .034(3)
C(15) .3981(13) .9887(8) .9312(5) .044(4)
C(16) .0813(11) .9541(8) .8748(6) .045(4)
C(17) .8182(10) .3993(7) .8673(5) .031(3)
C(18) .9904(9) .2810(7) .7395(6) .029(3)
C(19) 1.0256(10) .2368(6) .9307(5) .029(3)
C(20) .7683(11) .2212(7) .8407(6) .032(3)
H(1) .3064 .9240 .6743 .050
H(5A) -0.0870 1.0532 .6112 .080
H(5B) -0.0679 .9454 .6147 .080
H(5C) .0281 1.0080 .6787 .080
H(6A) .0369 1.0686 .4519 .080
H(6B) .1068 1.0258 .4040 .080
H(6C) -0.0238 .9611 .4412 .080
H(7A) .1413 1.1703 .5502 .080
H(7B) .2728 1.1342 .6139 .080
H(7C) .3047 1.1355 .5166 .080
H(8A) .4006 .9190 .2989 .080
H(8B) .2396 .9357 .3445 .080
H(8C) .3838 1.0025 .3614 .080
H(9A) .6641 .8614 .3700 .080
H(9B) .6698 .9370 .4412 .080
H99C) .6866 .8321 .4651 .080
H(10A) .4253 .7463 .3405 .080
H(10B) .4297 .7060 .4326 .080
H(10C) .2689 .7416 .3924 .080
H(11A) .6719 .7325 .9371 .080
H(11B) .7272 .7856 .8565 .080
H(11C) .6336 .8380 .9265 .080
H(12A) .3730 .6864 .9676 .080
H(12B) .3072 .7875 .9591 .080
H(12C) .2267 .7070 .9073 .080
H(13A) .5368 .5995 .8594 .080
H(13B) .4037 .6086 .7888 .080
H(13C) .5796 .6355 .7692 .080
H(14A) .2414 1.1247 .8311 .080
H(14B) .3871 1.0982 .7758 .080
H(14C) .2134 1.0827 .7404 .080
H(15A) .3481 1.0374 .9623 .080
H(15B) .4034 .9338 .9653 .080
H(15C) .5037 1.0074 .9169 .080
H(16A) .0581 1.0058 .9106 .080
H(16B) .0055 .9521 .8285 .080
H(16C) .0750 .8979 .9069 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Fe(2) Fe(1) P(1) 109.50(10) yes
Fe(2) Fe(1) P(2) 144.70(10) yes
P(1) Fe(1) P(2) 105.60(10) yes
Fe(2) Fe(1) Si(1) 48.90(10) yes
P(1) Fe(1) Si(1) 156.90(10) yes
P(2) Fe(1) Si(1) 96.70(10) yes
Fe(2) Fe(1) C(1) 89.0(3) yes
P(1) Fe(1) C(1) 93.3(3) yes
P(2) Fe(1) C(1) 85.9(3) yes
Si(1) Fe(1) C(1) 94.2(3) yes
Fe(2) Fe(1) C(2) 95.6(3) yes
P(1) Fe(1) C(2) 86.2(3) yes
P(2) Fe(1) C(2) 89.7(3) yes
Si(1) Fe(1) C(2) 88.0(3) yes
C(1) Fe(1) C(2) 175.3(4) yes
Fe(1) Fe(2) P(3) 146.30(10) yes
Fe(1) Fe(2) P(4) 114.10(10) yes
P(3) Fe(2) P(4) 99.70(10) yes
Fe(1) Fe(2) Si(1) 49.20(10) yes
P(3) Fe(2) Si(1) 97.30(10) yes
P(4) Fe(2) Si(1) 161.70(10) yes
Fe(1) Fe(2) C(3) 92.4(3) yes
P(3) Fe(2) C(3) 89.3(3) yes
P(4) Fe(2) C(3) 86.1(3) yes
Si(1) Fe(2) C(3) 87.2(3) yes
Fe(1) Fe(2) C(4) 89.8(3) yes
Fe(1) P(1) C(5) 113.7(3) yes
Fe(1) P(1) C(6) 119.5(3) yes
P(4) Fe(2) C(4) 95.6(3) yes
Fe(1) P(1) C(7) 115.4(3) yes
Si(1) Fe(2) C(4) 92.1(3) yes
P(3) Fe(2) C(4) 87.3(4) yes
Fe(1) P(2) C(8) 118.1(3) yes
Fe(1) P(2) C(9) 115.1(3) yes
Fe(2) C(4) O(4) 178.6(9) yes
Fe(1) P(2) C(10) 116.1(3) yes
Fe(2) P(3) C(11) 115.8(4) yes
Fe(2) P(3) C(12) 114.9(4) yes
Fe(2) P(3) C(13) 118.8(3) yes
Fe(2) P(4) C(14) 115.3(3) yes
Fe(2) P(4) C(15) 117.3(4) yes
Fe(2) P(4) C(16) 117.9(4) yes
Fe(1) Si(1) Fe(2) 81.90(10) yes
Fe(1) Si(1) Cl(1) 116.5(2) yes
Fe(2) Si(1) Cl(1) 121.20(10) yes
Fe(1) Si(1) Cl(2) 123.60(10) yes
Fe(2) Si(1) Cl(2) 116.50(10) yes
Cl(1) Si(1) Cl(2) 99.2(2) yes
Fe(1) C(1) O(1) 178.4(7) yes
Fe(1) C(2) O(2) 177.7(8) yes
Fe(2) C(3) O(3) 177.8(7) yes
Si(2) Fe(3) C(17) 85.7(3) no
C(17) Fe(3) C(18) 117.3(4) no
C(17) Fe(3) C(19) 120.4(4) no
Si(2) Fe(3) C(20) 177.9(3) no
C(18) Fe(3) C(20) 95.0(4) no
C(5) P(1) C(6) 99.2(4) no
C(5) P(1) C(7) 105.4(4) no
C(8) P(2) C(9) 101.0(4) no
C(8) P(2) C(10) 101.9(4) no
C(11) P(3) C(12) 104.0(5) no
C(11) P(3) C(13) 100.1(5) no
C(14) P(4) C(15) 99.0(5) no
C(14) P(4) C(16) 102.8(5) no
Fe(3) Si(2) Cl(3) 114.70(10) no
Cl(3) Si(2) Cl(4) 102.70(10) no
Cl(3) Si(2) Cl(5) 101.0(2) no
Fe(3) C(17) O(5) 177.9(8) no
Fe(3) C(19) O(7) 176.8(8) no
C(3) Fe(2) C(4) 176.3(4) no
Si(2) Fe(3) C(18) 83.0(3) no
Si(2) Fe(3) C(19) 88.2(3) no
C(18) Fe(3) C(19) 120.6(4) no
C(17) Fe(3) C(20) 95.7(4) no
C(19) Fe(3) C(20) 92.5(4) no
C(6) P(1) C(7) 101.6(4) no
C(9) P(2) C(10) 102.2(4) no
C(12) P(3) C(13) 100.4(5) no
C(15) P(4) C(16) 102.0(5) no
Fe(3) Si(2) Cl(4) 116.60(10) no
Fe(3) Si(2) Cl(5) 118.30(10) no
Cl(4) Si(2) Cl(5) 101.10(10) no
Fe(3) C(18) O(6) 178.5(8) no
Fe(3) C(20) O(8) 178.1(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) Fe(2) 2.947(2) yes
Fe(1) P(1) 2.265(3) yes
Fe(1) P(2) 2.235(3) yes
Fe(1) Si(1) 2.255(3) yes
Fe(1) C(1) 1.789(8) yes
Fe(1) C(2) 1.800(9) yes
Fe(2) P(3) 2.228(3) yes
Fe(2) P(4) 2.262(3) yes
Fe(2) Si(1) 2.242(3) yes
Fe(2) C(3) 1.786(8) yes
Fe(2) C(4) 1.795(9) yes
Cl(1) Si(1) 2.115(4) yes
Cl(2) Si(1) 2.107(3) yes
Fe(3) C(17) 1.771(10) no
Fe(3) C(19) 1.776(9) no
P(1) C(5) 1.818(8) no
P(1) C(7) 1.802(8) no
P(2) C(9) 1.813(8) no
P(3) C(11) 1.801(11) no
P(3) C(13) 1.802(10) no
P(4) C(15) 1.819(10) no
Cl(3) Si(2) 2.071(4) no
Cl(5) Si(2) 2.084(3) no
O(2) C(2) 1.125(10) no
O(4) C(4) 1.148(10) no
O(6) C(18) 1.134(11) no
O(8) C(20) 1.144(12) no
Fe(3) Si(2) 2.237(3) no
Fe(3) C(18) 1.788(9) no
Fe(3) C(20) 1.793(9) no
P(1) C(6) 1.815(8) no
P(2) C(8) 1.818(9) no
P(2) C(10) 1.813(9) no
P(3) C(12) 1.795(11) no
P(4) C(14) 1.812(9) no
P(4) C(16) 1.827(10) no
Cl(4) Si(2) 2.088(3) no
O(1) C(1) 1.151(10) no
O(3) C(3) 1.142(10) no
O(5) C(17) 1.148(13) no
O(7) C(19) 1.145(11) no
