#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/35/2203583.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_2203583
loop_
_publ_author_name
'Zeller, Matthias'
'Hunter, Allen D.'
'Perrine, Cynthia L.'
'Payton , John'
_publ_section_title
;
 Tricarbonyl(η⁶-fluorobenzene)chromium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m650
_journal_page_last               m651
_journal_paper_doi               10.1107/S1600536804009250
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cr (C6 H5 F) (C O)3]'
_chemical_formula_moiety         'C9 H5 Cr F O3'
_chemical_formula_sum            'C9 H5 Cr F O3'
_chemical_formula_weight         232.13
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4048(8)
_cell_length_b                   11.0668(14)
_cell_length_c                   12.7124(16)
_cell_measurement_reflns_used    7097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3045
_cell_measurement_theta_min      2.4675
_cell_volume                     878.18(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1997--1999)'
_computing_data_collection       'SMART (Bruker, 1997--2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8984
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count \\infty
_diffrn_standards_interval_time  \\infty
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 1997--1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0251
_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)+(0.0420P)²+0.2388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                2067
_reflns_number_total             2190
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6301.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203583
_cod_database_fobs_code          2203583
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Cr 0.48681(3) 0.255069(15) 0.104733(14) 0.01478(9) Uani d 1 Cr
F 0.63823(14) 0.10579(8) -0.08332(7) 0.0339(2) Uani d 1 F
O11 0.11421(15) 0.18788(10) -0.07346(8) 0.0323(2) Uani d 1 O
O12 0.24429(15) 0.46413(8) 0.16844(9) 0.0311(2) Uani d 1 O
O13 0.29513(14) 0.10469(8) 0.25557(8) 0.0267(2) Uani d 1 O
C1 0.69357(19) 0.17869(12) 0.00302(10) 0.0227(2) Uani d 1 C
C2 0.75572(19) 0.12646(11) 0.10474(11) 0.0222(2) Uani d 1 C
C3 0.81310(18) 0.20446(11) 0.19522(10) 0.0202(2) Uani d 1 C
C4 0.80753(18) 0.33021(11) 0.18179(9) 0.0189(2) Uani d 1 C
C5 0.73932(19) 0.38012(11) 0.07721(10) 0.0202(2) Uani d 1 C
C6 0.68121(19) 0.30441(12) -0.01333(10) 0.0221(2) Uani d 1 C
C11 0.25482(19) 0.21531(12) -0.00432(10) 0.0220(2) Uani d 1 C
C12 0.33810(18) 0.38425(10) 0.14332(10) 0.0210(2) Uani d 1 C
C13 0.36979(18) 0.16161(11) 0.19756(9) 0.0195(2) Uani d 1 C
H2 0.765(2) 0.0339(13) 0.1134(12) 0.018(3) Uiso d 1 H
H4 0.846(2) 0.3782(13) 0.2399(13) 0.018(3) Uiso d 1 H
H5 0.728(2) 0.4681(14) 0.0684(13) 0.024(4) Uiso d 1 H
H3 0.855(2) 0.1721(14) 0.2634(13) 0.019(3) Uiso d 1 H
H6 0.635(3) 0.3370(14) -0.0838(14) 0.026(4) Uiso d 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cr 0.01427(13) 0.01533(12) 0.01475(13) -0.00061(5) 0.00327(9) -0.00070(5)
F 0.0368(4) 0.0386(5) 0.0287(4) -0.0065(4) 0.0127(3) -0.0165(4)
O11 0.0240(5) 0.0449(6) 0.0252(4) -0.0024(4) 0.0001(4) -0.0064(4)
O12 0.0274(5) 0.0198(4) 0.0492(6) -0.0012(4) 0.0153(4) -0.0065(4)
O13 0.0247(4) 0.0267(4) 0.0301(5) 0.0005(4) 0.0092(4) 0.0079(4)
C1 0.0209(5) 0.0272(6) 0.0215(5) -0.0023(5) 0.0082(4) -0.0076(5)
C2 0.0180(5) 0.0199(5) 0.0298(6) 0.0023(4) 0.0078(5) -0.0028(5)
C3 0.0148(5) 0.0240(6) 0.0217(5) 0.0009(4) 0.0038(4) 0.0029(5)
C4 0.0156(5) 0.0223(5) 0.0187(5) -0.0029(4) 0.0034(4) -0.0015(4)
C5 0.0187(5) 0.0200(5) 0.0226(5) -0.0030(4) 0.0063(4) 0.0007(4)
C6 0.0214(5) 0.0282(6) 0.0180(5) -0.0022(5) 0.0072(4) 0.0018(5)
C11 0.0199(5) 0.0263(6) 0.0205(5) 0.0001(5) 0.0061(4) -0.0019(5)
C12 0.0187(5) 0.0183(5) 0.0265(6) -0.0044(4) 0.0063(4) 0.0002(4)
C13 0.0166(5) 0.0201(5) 0.0203(5) 0.0018(4) 0.0013(4) -0.0004(4)
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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_publ_flag
C11 Cr C12 90.44(6) yes
C11 Cr C13 88.44(5) yes
C12 Cr C13 87.51(5) yes
C11 Cr C5 121.61(5) no
C12 Cr C5 89.80(5) no
C13 Cr C5 149.86(5) no
C11 Cr C1 87.51(5) no
C12 Cr C1 149.65(5) no
C13 Cr C1 122.67(5) no
C5 Cr C1 65.99(5) no
C11 Cr C3 146.71(5) no
C12 Cr C3 122.69(5) no
C13 Cr C3 89.85(5) no
C5 Cr C3 66.64(5) no
C1 Cr C3 65.78(5) no
C11 Cr C6 91.71(5) no
C12 Cr C6 112.96(5) no
C13 Cr C6 159.53(5) no
C5 Cr C6 36.91(4) no
C1 Cr C6 36.96(5) no
C3 Cr C6 78.88(5) no
C11 Cr C4 158.03(5) no
C12 Cr C4 94.24(5) no
C13 Cr C4 113.17(5) no
C5 Cr C4 37.14(4) no
C1 Cr C4 77.66(4) no
C3 Cr C4 36.72(4) no
C6 Cr C4 66.71(4) no
C11 Cr C2 109.84(5) no
C12 Cr C2 159.70(5) no
C13 Cr C2 93.80(5) no
C5 Cr C2 78.93(5) no
C1 Cr C2 36.43(5) no
C3 Cr C2 37.15(4) no
C6 Cr C2 66.93(5) no
C4 Cr C2 66.62(5) no
F C1 C2 118.55(11) yes
F C1 C6 118.51(11) yes
C2 C1 C6 122.92(11) yes
F C1 Cr 128.52(8) no
C2 C1 Cr 72.54(7) no
C6 C1 Cr 71.79(6) no
C1 C2 C3 117.97(11) yes
C1 C2 Cr 71.04(7) no
C3 C2 Cr 70.87(7) no
C1 C2 H2 120.7(8) no
C3 C2 H2 121.3(8) no
Cr C2 H2 131.3(8) no
C4 C3 C2 120.69(11) yes
C4 C3 Cr 72.00(6) no
C2 C3 Cr 71.98(7) no
C4 C3 H3 119.7(9) no
C2 C3 H3 119.6(9) no
Cr C3 H3 128.9(9) no
C3 C4 C5 119.73(10) yes
C3 C4 Cr 71.27(6) no
C5 C4 Cr 70.89(7) no
C3 C4 H4 119.5(10) no
C5 C4 H4 120.8(10) no
Cr C4 H4 129.5(9) no
C6 C5 C4 120.42(11) yes
C6 C5 Cr 71.82(7) no
C4 C5 Cr 71.97(7) no
C6 C5 H5 119.9(9) no
C4 C5 H5 119.6(9) no
Cr C5 H5 127.0(9) no
C5 C6 C1 118.24(10) yes
C5 C6 Cr 71.27(7) no
C1 C6 Cr 71.25(6) no
C5 C6 H6 121.1(10) no
C1 C6 H6 120.7(10) no
Cr C6 H6 128.9(10) no
O11 C11 Cr 177.82(12) yes
O12 C12 Cr 179.12(11) yes
O13 C13 Cr 179.07(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr C11 1.8441(12) yes
Cr C12 1.8442(12) yes
Cr C13 1.8493(12) yes
Cr C5 2.2151(12) yes
Cr C1 2.2151(12) yes
Cr C3 2.2198(12) yes
Cr C6 2.2221(12) yes
Cr C4 2.2292(12) yes
Cr C2 2.2343(12) yes
F C1 1.3442(14) yes
O11 C11 1.1495(15) yes
O12 C12 1.1534(15) yes
O13 C13 1.1521(15) yes
C1 C2 1.3908(18) yes
C1 C6 1.406(2) yes
C2 C3 1.4191(17) yes
C2 H2 1.030(15) no
C3 C4 1.4015(17) yes
C3 H3 0.920(16) no
C4 C5 1.4154(16) yes
C4 H4 0.898(16) no
C5 C6 1.4047(17) yes
C5 H5 0.980(16) no
C6 H6 0.950(17) no
