#------------------------------------------------------------------------------
#$Date: 2017-03-30 01:04:01 +0300 (Thu, 30 Mar 2017) $
#$Revision: 194601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/93/7009359.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009359
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Lu, Kevin D.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Robson, Richard'
_publ_section_title
;
 X-Ray diffraction and magnetic studies on a series of isostructural
 divalent metal chloranilates with zigzag polymeric chain structures
 and on a dinuclear iron(III) chloranilate †
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1793
_journal_paper_doi               10.1039/b000192i
_journal_year                    2000
_chemical_formula_sum            'C24 H24 Cl8 Fe4 O28'
_chemical_formula_weight         316.86
_chemical_name_systematic
;
 catena-diaqua-μ(O,O',O'',O'''chloranilato)iron(II) hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.980(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9199(2)
_cell_length_b                   14.255(1)
_cell_length_c                   14.011(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.6
_cell_measurement_theta_min      11.9
_cell_volume                     978.9(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       ω:2θ
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1230
_diffrn_reflns_theta_full        74.86
_diffrn_reflns_theta_max         74.86
_diffrn_reflns_theta_min         6.21
_diffrn_standards_decay_%        'no observable decay'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.632
_exptl_absorpt_correction_T_max  0.2480
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELX-76 (Sheldrick, 1976)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trapezoidal prism'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1007
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                909
_reflns_number_total             1007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000192i.txt
_cod_data_source_block           fecanbombabs97
_cod_depositor_comments
;
 Replacing the \M" substring with the "\m" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7009359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.12185(4) 0.2500 0.02104(18) Uani 1 2 d S . .
Cl1 Cl 0.21915(13) 0.40236(5) 0.03710(5) 0.02744(19) Uani 1 1 d . . .
O1 O -0.3162(4) 0.12201(13) 0.13688(14) 0.0253(4) Uani 1 1 d . . .
O2 O 0.1003(4) 0.23501(13) 0.15694(12) 0.0239(4) Uani 1 1 d . . .
C1 C -0.2937(5) 0.17766(18) 0.06835(18) 0.0192(5) Uani 1 1 d . . .
C2 C -0.0596(5) 0.24828(17) 0.08303(17) 0.0197(5) Uani 1 1 d . . .
C3 C -0.0369(5) 0.32037(17) 0.01688(17) 0.0199(5) Uani 1 1 d . . .
O3 O 0.2139(5) 0.01588(16) 0.18507(17) 0.0346(5) Uani 1 1 d D . .
H1 H 0.182(9) -0.038(2) 0.197(3) 0.050(12) Uiso 1 1 d D . .
H2 H 0.354(7) 0.031(4) 0.166(4) 0.077(17) Uiso 1 1 d D . .
O4 O 0.5000 0.3515(2) 0.2500 0.0415(8) Uani 1 2 d SD . .
H3 H 0.388(8) 0.320(3) 0.221(3) 0.070(15) Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0248(3) 0.0210(3) 0.0161(3) 0.000 -0.0052(2) 0.000
Cl1 0.0272(3) 0.0264(3) 0.0272(3) 0.0018(2) -0.0064(2) -0.0071(2)
O1 0.0246(9) 0.0280(9) 0.0219(9) 0.0069(7) -0.0055(7) -0.0058(7)
O2 0.0255(9) 0.0276(9) 0.0168(9) 0.0029(7) -0.0086(7) -0.0046(7)
C1 0.0189(10) 0.0212(11) 0.0170(11) 0.0007(9) -0.0015(9) -0.0002(9)
C2 0.0198(11) 0.0219(11) 0.0167(11) -0.0010(9) -0.0016(9) -0.0009(9)
C3 0.0184(11) 0.0211(11) 0.0194(12) -0.0010(9) -0.0028(9) -0.0010(9)
O3 0.0340(11) 0.0299(10) 0.0413(13) -0.0053(9) 0.0115(10) -0.0008(9)
O4 0.0459(19) 0.0278(15) 0.046(2) 0.000 -0.0247(16) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O3 87.64(13) . 2 ?
O3 Fe1 O1 92.28(9) . . ?
O3 Fe1 O1 87.81(9) 2 . ?
O3 Fe1 O1 87.81(9) . 2 ?
O3 Fe1 O1 92.28(9) 2 2 ?
O1 Fe1 O1 179.88(10) . 2 ?
O3 Fe1 O2 97.29(8) . . ?
O3 Fe1 O2 162.13(8) 2 . ?
O1 Fe1 O2 74.88(7) . . ?
O1 Fe1 O2 105.03(7) 2 . ?
O3 Fe1 O2 162.12(8) . 2 ?
O3 Fe1 O2 97.29(8) 2 2 ?
O1 Fe1 O2 105.03(7) . 2 ?
O1 Fe1 O2 74.88(7) 2 2 ?
O2 Fe1 O2 83.26(10) . 2 ?
C1 O1 Fe1 117.62(16) . . ?
C2 O2 Fe1 116.74(16) . . ?
O1 C1 C3 125.5(2) . 7_455 ?
O1 C1 C2 115.3(2) . . ?
C3 C1 C2 119.2(2) 7_455 . ?
O2 C2 C3 125.2(2) . . ?
O2 C2 C1 114.9(2) . . ?
C3 C2 C1 119.9(2) . . ?
C2 C3 C1 120.5(2) . 7_455 ?
C2 C3 Cl1 119.33(19) . . ?
C1 C3 Cl1 120.0(2) 7_455 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 2.094(2) . ?
Fe1 O3 2.094(2) 2 ?
Fe1 O1 2.1222(19) . ?
Fe1 O1 2.1223(19) 2 ?
Fe1 O2 2.1580(18) . ?
Fe1 O2 2.1581(18) 2 ?
Cl1 C3 1.724(3) . ?
O1 C1 1.258(3) . ?
O2 C2 1.259(3) . ?
C1 C3 1.396(3) 7_455 ?
C1 C2 1.530(3) . ?
C2 C3 1.395(3) . ?
C3 C1 1.396(3) 7_455 ?
