#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004261.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_2004261
loop_
_publ_author_name
'Pohl, E.'
'Kneisel, B. O.'
'Herbst-Irmer, R.'
'de Meijere, A.'
'Funke, F.'
'Stein, F.'
_publ_section_title
;
 Three α,β-Unsaturated (Carbene)pentacarbonylchromium Complexes
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2503
_journal_page_last               2508
_journal_paper_doi               10.1107/S0108270195006160
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Cr(C25 H29 NO)(CO)5]'
_chemical_formula_sum            'C30 H29 Cr N O6'
_chemical_formula_weight         551.54
_chemical_name_systematic
;
 [2(E)-3-dibenzylamino-1-ethoxy-6,6-dimethylhept-2-ene-4-in-ylidene]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                108.09(2)
_cell_angle_beta                 98.22(2)
_cell_angle_gamma                100.11(2)
_cell_formula_units_Z            2
_cell_length_a                   10.834(2)
_cell_length_b                   11.745(2)
_cell_length_c                   12.222(2)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1422.6(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe-Huber four-circle diffractometer'
_diffrn_measurement_method       'profile data from 2θ/ω'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4192
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_obs          0.0319
_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)+(0.0409P)²+1.0072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0853
_refine_ls_wR_factor_obs         0.0825
_reflns_number_observed          3366
_reflns_number_total             3700
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1049.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0409P)^2^+1.0072P] 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^)+(0.0409P)^2^+1.0072P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1422.6(4)
_cod_database_code               2004261
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_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_type_symbol
Cr 1 .63406(3) .50677(3) .75943(3) .02443(13) Uani d . Cr
C13 1 .6685(2) .6514(2) .8889(2) .0297(5) Uani d . C
O13 1 .6885(2) .74113(15) .96847(14) .0393(4) Uani d . O
C14 1 .7239(2) .5955(2) .6784(2) .0311(5) Uani d . C
O14 1 .7779(2) .6511(2) .6308(2) .0479(5) Uani d . O
C15 1 .7854(2) .4658(2) .8203(2) .0320(5) Uani d . C
O15 1 .8746(2) .4416(2) .8596(2) .0490(5) Uani d . O
C16 1 .5491(2) .4244(2) .8480(2) .0339(6) Uani d . C
O16 1 .5026(2) .3813(2) .9082(2) .0546(5) Uani d . O
C17 1 .4823(2) .5479(2) .7032(2) .0329(5) Uani d . C
O17 1 .3925(2) .5786(2) .6743(2) .0516(5) Uani d . O
O1 1 .50015(13) .26281(14) .55122(13) .0305(4) Uani d . O
C11 1 .3802(2) .2641(2) .5891(2) .0357(6) Uani d . C
H11A 1 .3430(2) .3296(2) .5722(2) .043 Uiso calc R H
H11B 1 .3937(2) .2800(2) .6749(2) .043 Uiso calc R H
C12 1 .2924(2) .1408(2) .5229(3) .0491(7) Uani d . C
H12A 1 .2107(7) .1373(6) .5487(12) .074 Uiso calc R H
H12B 1 .3317(8) .0767(3) .5382(13) .074 Uiso calc R H
H12C 1 .2773(14) .1276(7) .4384(3) .074 Uiso calc R H
C1 1 .6066(2) .3494(2) .6094(2) .0241(5) Uani d . C
C2 1 .7111(2) .3254(2) .5553(2) .0245(5) Uani d . C
H2 1 .7921(2) .3788(2) .5967(2) .029 Uiso calc R H
C3 1 .7123(2) .2356(2) .4511(2) .0240(5) Uani d . C
C4 1 .6009(2) .1467(2) .3746(2) .0259(5) Uani d . C
C5 1 .5158(2) .0697(2) .3021(2) .0268(5) Uani d . C
C6 1 .4174(2) -.0247(2) .2070(2) .0336(5) Uani d . C
C61 1 .3244(3) .0369(3) .1551(3) .0612(8) Uani d . C
H61A 1 .2612(13) -.0253(4) .0885(12) .092 Uiso calc R H
H61B 1 .3717(4) .0983(14) .1278(17) .092 Uiso calc R H
H61C 1 .2804(15) .0775(17) .2153(6) .092 Uiso calc R H
C62 1 .4863(3) -.0903(3) .1126(2) .0544(7) Uani d . C
H62A 1 .4225(3) -0.1508(13) .0452(7) .082 Uiso calc R H
H62B 1 .5438(14) -0.1324(15) .1459(5) .082 Uiso calc R H
H62C 1 .5362(15) -.0294(3) .0865(12) .082 Uiso calc R H
C63 1 .3474(2) -0.1188(2) .2535(2) .0429(6) Uani d . C
H63A 1 .2835(11) -0.1826(9) .1888(4) .064 Uiso calc R H
H63B 1 .3046(13) -.0774(3) .3144(10) .064 Uiso calc R H
H63C 1 .4094(3) -0.1568(11) .2872(13) .064 Uiso calc R H
N1 1 .8239(2) .2279(2) .4122(2) .0276(4) Uani d . N
C7 1 .9442(2) .3127(2) .4803(2) .0315(5) Uani d . C
H7A 1 .9301(2) .3972(2) .5060(2) .038 Uiso calc R H
H7B 1 1.0068(2) .3103(2) .4285(2) .038 Uiso calc R H
C71 1 1.0016(2) .2868(2) .5874(2) .0323(5) Uani d . C
C72 1 .9537(2) .1792(2) .6076(2) .0410(6) Uani d . C
H72 1 .8813(2) .1205(2) .5541(2) .049 Uiso calc R H
C73 1 1.0105(3) .1574(3) .7045(3) .0604(9) Uani d . C
H73 1 .9766(3) .0838(3) .7179(3) .072 Uiso calc R H
C74 1 1.1155(3) .2405(4) .7820(3) .0734(11) Uani d . C
H74 1 1.1552(3) .2243(4) .8483(3) .088 Uiso calc R H
C75 1 1.1628(3) .3474(4) .7632(3) .0687(10) Uani d . C
H75 1 1.2353(3) .4055(4) .8171(3) .082 Uiso calc R H
C76 1 1.1062(2) .3714(3) .6669(2) .0473(7) Uani d . C
H76 1 1.1392(2) .4463(3) .6553(2) .057 Uiso calc R H
C8 1 .8345(2) .1296(2) .3082(2) .0324(5) Uani d . C
H8A 1 .7508(2) .0692(2) .2754(2) .039 Uiso calc R H
H8B 1 .8983(2) .0862(2) .3320(2) .039 Uiso calc R H
C81 1 .8739(2) .1766(2) .2138(2) .0291(5) Uani d . C
C82 1 .9662(2) .1338(2) .1559(2) .0348(6) Uani d . C
H82 1 1.0052(2) .0749(2) .1765(2) .042 Uiso calc R H
C83 1 1.0025(2) .1752(2) .0688(2) .0412(6) Uani d . C
H83 1 1.0655(2) .1442(2) .0295(2) .049 Uiso calc R H
C84 1 .9479(3) .2610(2) .0389(2) .0463(7) Uani d . C
H84 1 .9735(3) .2903(2) -.0205(2) .056 Uiso calc R H
C85 1 .8559(3) .3042(2) .0954(2) .0518(7) Uani d . C
H85 1 .8177(3) .3637(2) .0749(2) .062 Uiso calc R H
C86 1 .8186(3) .2618(2) .1821(2) .0422(6) Uani d . C
H86 1 .7542(3) .2917(2) .2200(2) .051 Uiso calc R H
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'
N N 0.0061 0.0033 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C13 Cr C17 88.20(10) y
C13 Cr C14 89.19(9) y
C17 Cr C14 89.44(10) y
C13 Cr C16 88.05(9) y
C17 Cr C16 91.64(10) y
C14 Cr C16 177.00(10) y
C13 Cr C15 90.83(10) y
C17 Cr C15 178.32(9) y
C14 Cr C15 91.91(10) y
C16 Cr C15 86.95(10) y
C13 Cr C1 175.88(9) y
C17 Cr C1 93.35(9) y
C14 Cr C1 87.01(9) y
C16 Cr C1 95.71(9) y
C15 Cr C1 87.71(9) y
O13 C13 Cr 179.1(2) y
O14 C14 Cr 178.7(2) y
O15 C15 Cr 178.0(2) y
O16 C16 Cr 175.3(2) y
O17 C17 Cr 176.3(2) y
C1 O1 C11 122.0(2) y
O1 C11 C12 107.2(2) y
O1 C1 C2 110.7(2) y
O1 C1 Cr 129.51(14) y
C2 C1 Cr 119.75(15) y
C3 C2 C1 129.4(2) y
N1 C3 C2 120.9(2) y
N1 C3 C4 114.7(2) y
C2 C3 C4 124.4(2) y
C5 C4 C3 173.0(2) y
C4 C5 C6 175.9(2) y
C5 C6 C61 109.1(2) y
C5 C6 C63 110.2(2) y
C61 C6 C63 110.9(2) y
C5 C6 C62 107.4(2) y
C61 C6 C62 110.0(2) y
C63 C6 C62 109.2(2) y
C3 N1 C7 120.7(2) y
C3 N1 C8 123.9(2) y
C7 N1 C8 115.1(2) y
N1 C7 C71 114.7(2) y
C76 C71 C72 118.8(2) y
C76 C71 C7 119.2(2) y
C72 C71 C7 121.9(2) y
C73 C72 C71 120.3(3) y
C74 C73 C72 120.7(3) y
C73 C74 C75 119.4(3) y
C74 C75 C76 120.7(3) y
C75 C76 C71 120.1(3) y
N1 C8 C81 112.8(2) y
C86 C81 C82 118.3(2) y
C86 C81 C8 121.3(2) y
C82 C81 C8 120.5(2) y
C83 C82 C81 121.1(2) y
C84 C83 C82 120.1(2) y
C83 C84 C85 119.5(2) y
C84 C85 C86 120.4(3) y
C81 C86 C85 120.6(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr C13 1.862(3) y
Cr C17 1.890(3) y
Cr C14 1.891(2) y
Cr C16 1.891(3) y
Cr C15 1.903(3) y
Cr C1 2.101(2) y
C13 O13 1.152(3) y
C14 O14 1.142(3) y
C15 O15 1.138(3) y
C16 O16 1.140(3) y
C17 O17 1.142(3) y
O1 C1 1.332(3) y
O1 C11 1.442(3) y
C11 C12 1.491(3) y
C1 C2 1.418(3) y
C2 C3 1.382(3) y
C3 N1 1.368(3) y
C3 C4 1.431(3) y
C4 C5 1.195(3) y
C5 C6 1.466(3) y
C6 C61 1.517(3) y
C6 C63 1.530(3) y
C6 C62 1.542(4) y
N1 C7 1.450(3) y
N1 C8 1.462(3) y
C7 C71 1.508(3) y
C71 C76 1.381(3) y
C71 C72 1.388(3) y
C72 C73 1.372(4) y
C73 C74 1.368(5) y
C74 C75 1.370(5) y
C75 C76 1.379(4) y
C8 C81 1.507(3) y
C81 C86 1.377(3) y
C81 C82 1.382(3) y
C82 C83 1.378(3) y
C83 C84 1.369(4) y
C84 C85 1.373(4) y
C85 C86 1.383(4) y
