#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007022.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_2007022
loop_
_publ_author_name
'Hannesschlager, Patrick'
'Brun, Pierre'
'Pèpe, Gérard'
_publ_contact_author
;
G. Pepe
Centre de Recherche sur les Mecanismes de la Croissance Cristalline,
Campus de Luminy, Case 913,
13288 Marseille Cedex 9, France
;
_publ_section_title
Tricarbonyl[(4a,5,6,7,8,9-η)-2-methyl-2-phenyl-2H-benzo[f]chromen]chromium
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              221
_journal_page_last               223
_journal_paper_doi               10.1107/S0108270197014236
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cr (C O)3 (C20 H16 O)]'
_chemical_formula_sum            'C23 H16 Cr O4'
_chemical_formula_weight         408.36
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.832(3)
_cell_length_b                   9.055(2)
_cell_length_c                   16.005(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.
_cell_measurement_theta_min      10.
_cell_volume                     1940.6(7)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        'DATARED (Pèpe, 1979)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       ω/2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4036
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      1.40(2)
_exptl_crystal_density_method    'flotation in benzene/chloroform'
_exptl_crystal_description       'Pseudo hexagonal platelet'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .19
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment
;
H atoms refined with U = 1.2U~eq~ of the
connected atom, with a length
constraint of 1.0 +-0.05 \%A.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_obs          .0414
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0467P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         .0847
_reflns_number_observed          3032
_reflns_number_total             4036
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ln1031.cif
_cod_data_source_block           1
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0467P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0467P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007022
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cr .84149(3) .66880(3) .12739(2) .03802(10) Uani d . 1 . Cr
C2 .7108(3) .7222(3) .1053(2) .0662(7) Uani d . 1 . C
O3 .6278(2) .7546(3) .0950(2) .1004(8) Uani d . 1 . O
C4 .8606(2) .7479(2) .23502(13) .0423(4) Uani d . 1 . C
O5 .8775(2) .7960(2) .30441(10) .0723(5) Uani d . 1 . O
C6 .8144(3) .4949(3) .1734(2) .0878(10) Uani d . 1 . C
O7 .7950(2) .3821(2) .20071(14) .1062(9) Uani d . 1 . O
C8 1.0015(2) .7121(2) .12694(15) .0463(5) Uani d . 1 . C
C9 .9705(2) .5690(3) .0932(2) .0662(8) Uani d . 1 . C
C10 .8852(3) .5482(3) .0230(2) .0704(8) Uani d . 1 . C
C11 .82515(14) .6711(2) -.01260(11) .0332(3) Uani d . 1 . C
C12 .85884(14) .8166(2) .01518(11) .0322(3) Uani d . 1 . C
C13 .9445(2) .8370(2) .08502(13) .0424(4) Uani d . 1 . C
C14 .9773(2) .9857(2) .11598(14) .0442(5) Uani d . 1 . C
C15 .9178(2) 1.1031(2) .07785(14) .0553(6) Uani d . 1 . C
C16 .8342(2) 1.0828(2) .01195(13) .0544(6) Uani d . 1 . C
C17 .8024(2) .9452(2) -.02266(12) .0483(5) Uani d . 1 . C
C18 .7173(2) .9408(2) -.0937(2) .0623(7) Uani d . 1 . C
C19 .6557(2) 1.0584(2) -.1134(2) .0696(8) Uani d . 1 . C
C20 .6762(2) 1.1957(2) -.05801(14) .0487(5) Uani d . 1 . C
O21 .78204(12) 1.21002(14) -.02080(10) .0517(4) Uani d . 1 . O
C22 .6238(3) 1.1760(4) .0153(2) .0786(9) Uani d . 1 . C
C23 .6457(2) 1.3363(2) -.11213(14) .0442(5) Uani d . 1 . C
C24 .6858(2) 1.3563(2) -.1826(2) .0660(7) Uani d . 1 . C
C25 .6619(3) 1.4828(3) -.2333(2) .0773(9) Uani d . 1 . C
C26 .5970(3) 1.5858(3) -.2151(2) .0745(9) Uani d . 1 . C
C27 .5556(3) 1.5648(3) -.1454(2) .0867(10) Uani d . 1 . C
C28 .5796(2) 1.4409(3) -.0949(2) .0644(7) Uani d . 1 . C
H8 1.0647(18) .725(3) .1725(15) .055 Uiso d . 1 . H
H9 1.011(2) .480(3) .1066(17) .068 Uiso d . 1 . H
H10 .864(2) .451(3) .0011(17) .071 Uiso d . 1 . H
H11 .7675(16) .652(2) -.0591(13) .040 Uiso d . 1 . H
H14 1.0419(17) 1.000(2) .1658(14) .049 Uiso d . 1 . H
H15 .9398(18) 1.207(3) .0989(15) .060 Uiso d . 1 . H
H18 .714(2) .860(3) -.1321(17) .073 Uiso d . 1 . H
H19 .596(2) 1.047(3) -.1645(18) .079 Uiso d . 1 . H
H221 .547(3) 1.169(3) -.012(2) .090 Uiso d . 1 . H
H222 .647(2) 1.083(4) .049(2) .090 Uiso d . 1 . H
H223 .637(2) 1.256(4) .054(2) .090 Uiso d . 1 . H
H24 .732(2) 1.283(3) -.1974(17) .077 Uiso d . 1 . H
H25 .693(2) 1.504(3) -.282(2) .091 Uiso d . 1 . H
H26 .573(2) 1.675(3) -.2519(19) .088 Uiso d . 1 . H
H27 .508(3) 1.637(4) -.134(2) .100 Uiso d . 1 . H
H28 .555(2) 1.434(3) -.0464(18) .074 Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 1 0
0 2 3
-6 3 1
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
C2 Cr C4 88.88(10) y
C2 Cr C6 90.8(2) y
C4 Cr C6 87.33(10) y
C2 Cr C9 153.42(11) ?
C4 Cr C9 117.70(10) ?
C6 Cr C9 90.43(13) ?
C2 Cr C11 87.48(9) ?
C4 Cr C11 156.14(8) ?
C6 Cr C11 116.28(10) ?
C9 Cr C11 68.30(9) ?
C2 Cr C10 115.65(12) ?
C4 Cr C10 155.37(11) ?
C6 Cr C10 90.06(11) ?
C9 Cr C10 37.79(11) ?
C11 Cr C10 37.67(8) ?
C2 Cr C8 152.12(10) ?
C4 Cr C8 91.45(9) ?
C6 Cr C8 117.09(14) ?
C9 Cr C8 37.50(9) ?
C11 Cr C8 81.06(8) ?
C10 Cr C8 68.08(11) ?
C2 Cr C12 89.23(9) ?
C4 Cr C12 119.38(7) ?
C6 Cr C12 153.28(9) ?
C9 Cr C12 78.09(8) ?
C11 Cr C12 37.03(6) ?
C10 Cr C12 66.06(8) ?
C8 Cr C12 66.46(8) ?
C2 Cr C13 115.17(9) ?
C4 Cr C13 93.72(8) ?
C6 Cr C13 154.04(14) ?
C9 Cr C13 66.15(8) ?
C11 Cr C13 66.78(7) ?
C10 Cr C13 78.27(10) ?
C8 Cr C13 36.99(8) ?
C12 Cr C13 36.01(7) ?
O3 C2 Cr 176.9(2) ?
O5 C4 Cr 176.7(2) ?
O7 C6 Cr 178.1(3) ?
C9 C8 C13 117.2(2) ?
C9 C8 Cr 68.97(14) ?
C13 C8 Cr 73.43(12) ?
C10 C9 C8 122.0(2) ?
C10 C9 Cr 71.7(2) ?
C8 C9 Cr 73.54(13) ?
C9 C10 C11 119.9(2) ?
C9 C10 Cr 70.55(14) ?
C11 C10 Cr 70.83(12) ?
C10 C11 C12 119.0(2) ?
C10 C11 Cr 71.50(12) ?
C12 C11 Cr 75.49(10) ?
C13 C12 C11 120.4(2) ?
C13 C12 C17 118.68(15) ?
C11 C12 C17 120.8(2) ?
C13 C12 Cr 72.01(10) ?
C11 C12 Cr 67.49(10) ?
C17 C12 Cr 130.09(14) ?
C12 C13 C8 120.9(2) ?
C12 C13 C14 120.7(2) ?
C8 C13 C14 118.3(2) ?
C12 C13 Cr 71.98(10) ?
C8 C13 Cr 69.58(11) ?
C14 C13 Cr 132.10(14) ?
C15 C14 C13 117.0(2) ?
C16 C15 C14 122.0(2) ?
C15 C16 C17 123.3(2) ?
C15 C16 O21 116.0(2) ?
C17 C16 O21 120.7(2) ?
C16 C17 C18 117.5(2) ?
C16 C17 C12 118.1(2) ?
C18 C17 C12 124.4(2) ?
C19 C18 C17 120.9(2) ?
C18 C19 C20 119.8(2) ?
O21 C20 C19 109.7(2) y
O21 C20 C23 105.4(2) y
C19 C20 C23 111.4(2) y
O21 C20 C22 108.6(2) y
C19 C20 C22 107.3(2) y
C23 C20 C22 114.3(2) y
C16 O21 C20 117.3(2) ?
C28 C23 C24 119.2(2) ?
C28 C23 C20 123.6(2) ?
C24 C23 C20 117.2(2) ?
C23 C24 C25 119.7(3) ?
C26 C25 C24 120.4(3) ?
C25 C26 C27 120.0(2) ?
C28 C27 C26 119.7(3) ?
C27 C28 C23 120.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr C2 . 1.818(3) y
Cr C4 . 1.823(2) y
Cr C6 . 1.817(3) y
Cr C9 . 2.189(3) y
Cr C11 . 2.195(2) y
Cr C10 . 2.204(2) y
Cr C8 . 2.250(2) y
Cr C12 . 2.300(2) y
Cr C13 . 2.301(2) y
C2 O3 . 1.156(4) y
C4 O5 . 1.161(2) y
C6 O7 . 1.168(3) y
C8 C9 . 1.428(3) y
C8 C13 . 1.444(3) y
C9 C10 . 1.423(4) y
C10 C11 . 1.420(3) y
C11 C12 . 1.431(2) y
C12 C13 . 1.422(3) y
C12 C17 . 1.447(3) y
C13 C14 . 1.467(3) y
C14 C15 . 1.388(3) y
C15 C16 . 1.368(3) y
C16 C17 . 1.389(3) y
C16 O21 . 1.390(2) y
C17 C18 . 1.418(3) y
C18 C19 . 1.351(4) y
C19 C20 . 1.512(3) y
C20 O21 . 1.442(3) y
C20 C23 . 1.537(3) y
C20 C22 . 1.536(4) y
C23 C28 . 1.392(3) ?
C23 C24 . 1.388(3) ?
C24 C25 . 1.394(3) ?
C25 C26 . 1.375(4) ?
C26 C27 . 1.389(5) ?
C27 C28 . 1.373(4) ?
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
C14 C15 C16 O21 -179.4(2) y
C12 C17 C18 C19 165.2(2) y
C17 C18 C19 C20 -1.4(4) y
C18 C19 C20 O21 29.8(3) y
C15 C16 O21 C20 -151.8(2) y
C22 C20 C23 C24 -176.3(3) y
