#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001364.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_7001364
loop_
_publ_author_name
'Zhang, Wei-Qiang'
'Atkin, Anthony J.'
'Thatcher, Robert J.'
'Whitwood, Adrian C.'
'Fairlamb, Ian J. S.'
'Lynam, Jason M.'
_publ_section_title
;
 Diversity and design of metal-based carbon monoxide-releasing
 molecules (CO-RMs) in aqueous systems: revealing the essential trends
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4351
_journal_page_last               4358
_journal_paper_doi               10.1039/b822157j
_journal_year                    2009
_chemical_formula_moiety         'C8 H18 Fe I2 O8 P2'
_chemical_formula_sum            'C8 H18 Fe I2 O8 P2'
_chemical_formula_weight         613.81
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8951(10)
_cell_length_b                   8.7990(6)
_cell_length_c                   13.4590(8)
_cell_measurement_reflns_used    6824
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.65
_cell_volume                     1882.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20672
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    4.279
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0199P)²+1.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                5176
_reflns_number_total             5430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822157j.txt
_cod_data_source_block           jml0810a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.21876(12) 0.4554(2) 0.97133(15) 0.0176(4) Uani 1 1 d . . .
C2 C 0.33209(13) 0.6573(2) 0.92464(15) 0.0170(4) Uani 1 1 d . . .
C3 C 0.00315(15) 0.7087(3) 0.9627(2) 0.0353(6) Uani 1 1 d . . .
H3A H -0.0046 0.8172 0.9490 0.053 Uiso 1 1 calc R . .
H3B H -0.0196 0.6845 1.0281 0.053 Uiso 1 1 calc R . .
H3C H -0.0265 0.6490 0.9117 0.053 Uiso 1 1 calc R . .
C4 C 0.15219(16) 0.9994(3) 0.9642(2) 0.0299(5) Uani 1 1 d . . .
H4A H 0.1043 1.0214 0.9198 0.045 Uiso 1 1 calc R . .
H4B H 0.1877 1.0899 0.9704 0.045 Uiso 1 1 calc R . .
H4C H 0.1316 0.9704 1.0298 0.045 Uiso 1 1 calc R . .
C5 C 0.11475(17) 0.8940(3) 0.7217(2) 0.0364(6) Uani 1 1 d . . .
H5A H 0.1641 0.9524 0.7437 0.055 Uiso 1 1 calc R . .
H5B H 0.0666 0.9626 0.7130 0.055 Uiso 1 1 calc R . .
H5C H 0.1267 0.8440 0.6584 0.055 Uiso 1 1 calc R . .
C6 C 0.37618(16) 0.0786(3) 0.9057(2) 0.0321(5) Uani 1 1 d . . .
H6A H 0.3635 0.0127 0.8487 0.048 Uiso 1 1 calc R . .
H6B H 0.3656 0.0233 0.9675 0.048 Uiso 1 1 calc R . .
H6C H 0.4354 0.1095 0.9041 0.048 Uiso 1 1 calc R . .
C7 C 0.50453(14) 0.4829(3) 0.8538(2) 0.0297(5) Uani 1 1 d . . .
H7A H 0.5362 0.4173 0.8089 0.045 Uiso 1 1 calc R . .
H7B H 0.5425 0.5230 0.9055 0.045 Uiso 1 1 calc R . .
H7C H 0.4797 0.5674 0.8160 0.045 Uiso 1 1 calc R . .
C8 C 0.33292(16) 0.2541(3) 0.66019(18) 0.0309(5) Uani 1 1 d . . .
H8A H 0.3040 0.1611 0.6806 0.046 Uiso 1 1 calc R . .
H8B H 0.3672 0.2328 0.6019 0.046 Uiso 1 1 calc R . .
H8C H 0.2912 0.3324 0.6435 0.046 Uiso 1 1 calc R . .
Fe1 Fe 0.255000(17) 0.54504(3) 0.86201(2) 0.01329(6) Uani 1 1 d . . .
I1 I 0.308592(9) 0.679194(17) 0.698416(10) 0.02214(4) Uani 1 1 d . . .
I2 I 0.136044(8) 0.381727(16) 0.771025(10) 0.02148(4) Uani 1 1 d . . .
O1 O 0.19516(10) 0.39859(19) 1.04145(12) 0.0251(3) Uani 1 1 d . . .
O2 O 0.38298(10) 0.72598(18) 0.96493(12) 0.0237(3) Uani 1 1 d . . .
O3 O 0.09169(9) 0.67231(18) 0.96160(11) 0.0221(3) Uani 1 1 d . . .
O4 O 0.20110(10) 0.87504(17) 0.92321(12) 0.0218(3) Uani 1 1 d . . .
O5 O 0.09528(10) 0.78003(18) 0.79570(11) 0.0220(3) Uani 1 1 d . . .
O6 O 0.32274(10) 0.21311(17) 0.90092(12) 0.0226(3) Uani 1 1 d . . .
O7 O 0.43836(9) 0.39571(18) 0.89948(11) 0.0206(3) Uani 1 1 d . . .
O8 O 0.38645(10) 0.30730(19) 0.74070(11) 0.0230(3) Uani 1 1 d . . .
P1 P 0.15742(3) 0.72509(6) 0.88094(4) 0.01545(10) Uani 1 1 d . . .
P2 P 0.35114(3) 0.36153(6) 0.84433(4) 0.01538(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 C1 Fe1 179.6(2) . . ?
O2 C2 Fe1 178.14(18) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 Fe1 C2 94.81(9) . . ?
C1 Fe1 P1 89.22(7) . . ?
C2 Fe1 P1 91.54(7) . . ?
C1 Fe1 P2 89.88(7) . . ?
C2 Fe1 P2 89.10(7) . . ?
P1 Fe1 P2 178.94(2) . . ?
C1 Fe1 I1 179.79(7) . . ?
C2 Fe1 I1 85.34(7) . . ?
P1 Fe1 I1 90.634(17) . . ?
P2 Fe1 I1 90.268(17) . . ?
C1 Fe1 I2 84.50(7) . . ?
C2 Fe1 I2 178.28(7) . . ?
P1 Fe1 I2 86.880(17) . . ?
P2 Fe1 I2 92.473(17) . . ?
I1 Fe1 I2 95.344(10) . . ?
C3 O3 P1 126.42(15) . . ?
C4 O4 P1 121.71(15) . . ?
C5 O5 P1 124.98(15) . . ?
C6 O6 P2 121.44(15) . . ?
C7 O7 P2 122.40(15) . . ?
C8 O8 P2 123.03(15) . . ?
O5 P1 O3 100.11(8) . . ?
O5 P1 O4 105.72(9) . . ?
O3 P1 O4 106.62(9) . . ?
O5 P1 Fe1 124.21(7) . . ?
O3 P1 Fe1 109.61(6) . . ?
O4 P1 Fe1 109.18(6) . . ?
O6 P2 O8 106.41(9) . . ?
O6 P2 O7 100.62(9) . . ?
O8 P2 O7 98.63(9) . . ?
O6 P2 Fe1 110.15(6) . . ?
O8 P2 Fe1 124.20(7) . . ?
O7 P2 Fe1 113.92(6) . . ?
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
C1 O1 1.136(3) . ?
C1 Fe1 1.773(2) . ?
C2 O2 1.141(3) . ?
C2 Fe1 1.777(2) . ?
C3 O3 1.444(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O4 1.455(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O5 1.450(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O6 1.457(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O7 1.446(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O8 1.446(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Fe1 P1 2.2343(6) . ?
Fe1 P2 2.2383(6) . ?
Fe1 I1 2.6499(3) . ?
Fe1 I2 2.6593(3) . ?
O3 P1 1.5871(15) . ?
O4 P1 1.5921(16) . ?
O5 P1 1.5787(15) . ?
O6 P2 1.5809(16) . ?
O7 P2 1.5916(15) . ?
O8 P2 1.5845(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O5 P1 O3 153.3(2) . . . . ?
C5 O5 P1 O4 42.7(2) . . . . ?
C5 O5 P1 Fe1 -84.4(2) . . . . ?
C3 O3 P1 O5 -15.2(2) . . . . ?
C3 O3 P1 O4 94.7(2) . . . . ?
C3 O3 P1 Fe1 -147.27(19) . . . . ?
C4 O4 P1 O5 58.37(19) . . . . ?
C4 O4 P1 O3 -47.55(19) . . . . ?
C4 O4 P1 Fe1 -165.88(16) . . . . ?
C1 Fe1 P1 O5 -130.73(10) . . . . ?
C2 Fe1 P1 O5 134.48(10) . . . . ?
I1 Fe1 P1 O5 49.13(8) . . . . ?
I2 Fe1 P1 O5 -46.19(8) . . . . ?
C1 Fe1 P1 O3 -12.85(10) . . . . ?
C2 Fe1 P1 O3 -107.64(10) . . . . ?
I1 Fe1 P1 O3 167.00(7) . . . . ?
I2 Fe1 P1 O3 71.68(7) . . . . ?
C1 Fe1 P1 O4 103.60(10) . . . . ?
C2 Fe1 P1 O4 8.81(9) . . . . ?
I1 Fe1 P1 O4 -76.55(7) . . . . ?
I2 Fe1 P1 O4 -171.87(7) . . . . ?
C6 O6 P2 O8 46.2(2) . . . . ?
C6 O6 P2 O7 -56.21(19) . . . . ?
C6 O6 P2 Fe1 -176.76(16) . . . . ?
C8 O8 P2 O6 73.4(2) . . . . ?
C8 O8 P2 O7 177.27(18) . . . . ?
C8 O8 P2 Fe1 -55.9(2) . . . . ?
C7 O7 P2 O6 156.11(17) . . . . ?
C7 O7 P2 O8 47.49(18) . . . . ?
C7 O7 P2 Fe1 -86.08(17) . . . . ?
C1 Fe1 P2 O6 22.85(10) . . . . ?
C2 Fe1 P2 O6 117.66(9) . . . . ?
I1 Fe1 P2 O6 -157.00(7) . . . . ?
I2 Fe1 P2 O6 -61.64(7) . . . . ?
C1 Fe1 P2 O8 150.67(10) . . . . ?
C2 Fe1 P2 O8 -114.51(10) . . . . ?
I1 Fe1 P2 O8 -29.18(8) . . . . ?
I2 Fe1 P2 O8 66.18(8) . . . . ?
C1 Fe1 P2 O7 -89.33(9) . . . . ?
C2 Fe1 P2 O7 5.48(10) . . . . ?
I1 Fe1 P2 O7 90.82(7) . . . . ?
I2 Fe1 P2 O7 -173.82(7) . . . . ?
