#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/46/2004657.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_2004657
loop_
_publ_author_name
'Lamiot, J.'
'Baert, F.'
'Brocard, J.'
'Goetgheluck, S.'
_publ_section_title
;
 Tricarbonyl(η⁶-3-methyl-2-vinylbenzoic acid)chromium
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              595
_journal_page_last               597
_journal_paper_doi               10.1107/S0108270195013114
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cr (C O)3 (C10 H10 O2)]'
_chemical_formula_sum            'C13 H10 Cr O5'
_chemical_formula_weight         298.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'IntTabIV, and Stewart, Davidson & Simpson (1965) for H atoms'
_cell_angle_alpha                96.03(15)
_cell_angle_beta                 104.12(16)
_cell_angle_gamma                104.84(16)
_cell_formula_units_Z            2
_cell_length_a                   6.966(4)
_cell_length_b                   8.993(4)
_cell_length_c                   10.932(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      20
_cell_volume                     631.7(10)
_computing_cell_refinement       'Philips PW1100 software'
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEP (Johnson, 1976); PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4992
_diffrn_reflns_theta_max         37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2094
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+0.0011Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0479
_reflns_number_observed          2094
_reflns_number_total             4728
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1203.cif
_cod_data_source_block           pa1203a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.0011F~o~^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~o~)+0.0011F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        632(4)
_cod_database_code               2004657
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr .20910(10) .37590(10) .23410(10) .0350(10)
C10 -.0043(6) .4622(4) .1831(4) .060(5)
O10 -0.1391(5) .5141(4) .1508(4) .106(5)
C20 .3914(6) .5759(4) .2625(4) .060(5)
O20 .4991(6) .6987(4) .2770(4) .084(5)
C30 .1933(7) .4080(5) .4003(4) .061(5)
O30 .1830(6) .4256(4) .5042(3) .110(6)
C1 .0225(5) .1492(4) .1190(3) .042(4)
C2 .1382(5) .1200(4) .2360(3) .042(3)
C3 .3577(6) .1860(4) .2757(4) .048(4)
C4 .4539(6) .2767(5) .1990(4) .058(5)
C5 .3410(6) .3010(5) .0807(4) .065(5)
C6 .1260(6) .2364(4) .0402(4) .053(4)
C7 -0.2076(5) .0894(4) .0723(3) .043(4)
O1 -0.3125(4) .0118(3) .1317(3) .063(3)
O2 -0.2868(4) .1262(3) -.0373(3) .060(3)
C11 .0336(6) .0198(5) .3159(4) .053(4)
C12 .0735(7) -0.1113(5) .3388(5) .074(6)
C13 .4923(6) .1630(5) .3986(4) .062(5)
H2 -0.406 .095 -0.066 .070
H4 .619 .330 .231 .070
H5 .420 .369 .022 .070
H6 .038 .252 -0.051 .070
H11 -0.077 .056 .356 .070
H12 -0.011 -0.183 .393 .070
H12' .189 -0.147 .304 .070
H13 .428 .187 .476 .070
H13' .499 .044 .389 .070
H13" .646 .242 .419 .070
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
C1 Cr C2 37.70(10) yes
C1 Cr C6 38.00(10) yes
C2 Cr C3 37.20(10) yes
C3 Cr C4 36.6(2) yes
C4 Cr C5 37.1(2) yes
C5 Cr C6 36.8(2) yes
C10 Cr C20 87.8(2) yes
C20 Cr C30 90.1(2) yes
C10 Cr C30 89.7(2) yes
C1 C2 C3 118.8(3) yes
C1 C2 C11 121.1(3) yes
C3 C2 C11 120.0(3) yes
C2 C11 C12 121.9(4) yes
C2 C3 C4 119.5(4) yes
C2 C3 C13 122.6(4) yes
C4 C3 C13 118.2(4) yes
C3 C4 C5 121.9(4) yes
C4 C5 C6 119.3(4) yes
C5 C6 C1 120.1(4) yes
C6 C1 C2 120.3(3) yes
C6 C1 C7 117.2(3) yes
C2 C1 C7 122.5(3) yes
C1 C7 O1 122.8(3) yes
C1 C7 O2 114.0(3) yes
C3 C4 H4 119.1 no
C5 C4 H4 119.0 no
C4 C5 H5 120.4 no
C6 C5 H5 120.3 no
C1 C6 H6 120.0 no
C5 C6 H6 119.9 no
C2 C11 H11 119.0 no
C12 C11 H11 119.1 no
C7 O2 H2 118.1 no
C11 C12 H12 120.0 no
C11 C12 H12' 119.9 no
H12 C12 H12' 120.1 no
C3 C13 H13 109.6 no
C3 C13 H13' 109.4 no
C3 C13 H13" 109.4 no
H13 C13 H13' 109.3 no
H13' C13 H13" 109.3 no
H13 C13 H13" 109.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr C10 1.844(4) yes
Cr C20 1.861(4) yes
Cr C30 1.845(4) yes
Cr C1 2.176(4) yes
Cr C2 2.230(4) yes
Cr C3 2.244(4) yes
Cr C4 2.208(5) yes
Cr C5 2.222(4) yes
Cr C6 2.207(4) yes
C10 O10 1.149(6) yes
C20 O20 1.135(5) yes
C30 O30 1.153(5) yes
C1 C2 1.425(5) yes
C1 C6 1.426(5) yes
C1 C7 1.490(5) yes
C7 O1 1.228(5) yes
C7 O2 1.306(4) yes
C2 C3 1.427(6) yes
C2 C11 1.498(6) yes
C11 C12 1.313(6) yes
C3 C4 1.398(6) yes
C3 C13 1.507(6) yes
C4 C5 1.411(6) yes
C5 C6 1.398(6) yes
C4 H4 1.08 no
C5 H5 1.08 no
C6 H6 1.08 no
C11 H11 1.08 no
O2 H2 0.78 no
C12 H12 1.08 no
C12 H12' 1.08 no
C13 H13 1.08 no
C13 H13' 1.08 no
C13 H13" 1.08 no
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_publ_flag
C2 C1 C7 O1 0.3(3) yes
C3 C2 C11 C12 -61.2(4) yes
