#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001377.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_2001377
loop_
_publ_author_name
'Sabirov, V. Kh.'
'Porai-Koshitz, M. A.'
'Struchkov, Yu. T.'
_publ_section_title
;
 Structure of the dimeric complex of iron(III) chloride with pyridoxine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1611
_journal_page_last               1614
_journal_paper_doi               10.1107/S0108270193000691
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H24 Cl4 Fe2 N2 O8'
_chemical_formula_weight         625.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1390(10)
_cell_length_b                   7.9070(10)
_cell_length_c                   20.199(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    173
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12.5
_cell_volume                     1138.5(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2653
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.79
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       wedge
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   0.93
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1855
_refine_ls_R_factor_obs          0.0235
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0257
_reflns_number_observed          1855
_reflns_number_total             2467
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vs1005.cif
_cod_data_source_block           vs1005_structure_1_of_1
_cod_original_cell_volume        1138.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001377
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,-1/2+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 .49540(10) .13110(10) .05920(10) .0170(10)
Cl(1) .73990(10) .00010(10) .12380(10) .0290(10)
Cl(2) .60960(10) .40270(10) .07970(10) .0280(10)
O(W) .2810(3) .2566(3) -.00450(10) .0240(10)
O(3) .3170(3) .1256(2) .12890(10) .0210(10)
O(4') .3801(2) -.0838(2) .02460(10) .0170(10)
O(5') .0818(3) -.6053(3) .15790(10) .0310(10)
N(1) .2210(3) -.1701(3) .25490(10) .0240(10)
C(2) .2703(4) -.0236(3) .22730(10) .0210(10)
C(2') .3212(5) .1245(4) .26990(10) .0300(10)
C(3) .2696(3) -.0182(3) .15760(10) .0180(10)
C(4) .2151(3) -.1617(3) .12080(10) .0180(10)
C(4') .2066(4) -.1443(4) .04610(10) .0200(10)
C(5) .1679(3) -.3112(3) .15280(10) .0180(10)
C(5') .1120(4) -.4689(3) .11480(10) .0240(10)
C(6) .1726(4) -.3115(3) .22140(10) .0230(10)
H(w1) .317(5) .354(5) -.018(2) ?
H(w2) .271(5) .194(5) -.032(2) ?
H(N1) .207(5) -.172(5) .293(2) ?
H(2'1) .260(7) .116(7) .306(3) ?
H(2'2) .282(8) .228(8) .247(3) ?
H(2'3) .419(7) .159(7) .263(2) ?
H(4'1) .107(4) -.064(4) .0330(10) ?
H(4'2) .182(4) -.244(4) .0260(10) ?
H(O5') .147(5) -.679(5) .147(2) ?
H(5'1) -.001(4) -.452(4) .0880(10) ?
H(5'2) .210(4) -.491(4) .0820(10) ?
H(6) .149(4) -.407(4) .2460(10) ?
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
Cl(1) Fe O(3) 94.80(10) yes
Cl(1) Fe O(4') 95.70(10) yes
Cl(1) Fe Cl(2) 93.70(10) yes
Cl(1) Fe O(4')^a^ 92.10(10) yes
Cl(1) Fe O(W) 176.70(10) yes
Cl(2) Fe O(3) 97.40(10) yes
Cl(2) Fe O(4') 168.90(10) yes
Cl(2) Fe O(W) 85.00(10) yes
O(3) Fe O(W) 88.30(10) yes
O(3) Fe O(4')^a^ 161.70(10) yes
O(3) Fe O(4') 87.70(10) yes
O(4') Fe O(W) 85.30(10) yes
O(4') Fe O(4')^a^ 74.70(10) yes
Cl(2) Fe O(4')^a^ 99.00(10) yes
O(W) Fe O(4')^a^ 85.10(10) yes
Fe O(3) C(3) 121.8(2) yes
Fe O(4') C(4') 122.00(10) yes
Fe O(4') Fe^a^ 105.30(10) yes
C(4') O(4') Fe^a^ 129.40(10) yes
C(2) N(1) C(6) 125.2(2) yes
N(1) C(2) C(3) 117.1(2) yes
C(4) C(3) C(2) 119.5(2) yes
C(5) C(4) C(3) 120.5(2) yes
C(4) C(5) C(6) 118.1(2) yes
N(1) C(6) C(5) 119.6(2) yes
C(2') C(2) C(3) 122.9(2) yes
N(1) C(2) C(2') 120.0(2) yes
O(3) C(3) C(4) 122.1(2) yes
O(3) C(3) C(2) 118.4(2) yes
C(4') C(4) C(3) 116.8(2) yes
C(5) C(4) C(4') 122.7(2) yes
C(4) C(5) C(5') 122.0(2) yes
C(6) C(5) C(5') 119.9(2) yes
O(4') C(4') C(4) 110.3(2) yes
O(5') C(5') C(5) 111.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe Cl(1) 2.3610(10) yes
Fe Cl(2) 2.3270(10) yes
Fe O(3) 1.949(2) yes
Fe O(4') 1.998(2) yes
Fe O(4') 1.990(2) yes
Fe O(W) 2.185(2) yes
O(3) C(3) 1.329(3) yes
O(4) C(4') 1.417(3) yes
O(5') C(5') 1.409(3) yes
N(1) C(2) 1.341(4) yes
C(2) C(3) 1.407(3) yes
C(3) C(4) 1.401(3) yes
C(4) C(5) 1.397(4) yes
C(5) C(6) 1.385(3) yes
N(1) C(6) 1.342(3) yes
C(2') C(2) 1.487(4) yes
C(4) C(4') 1.514(3) yes
C(5) C(5') 1.506(4) yes
