#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004260.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_2004260
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(C11 H14 N2)(CO)5]'
_chemical_formula_sum            'C16 H14 Cr N2 O5'
_chemical_formula_weight         366.29
_chemical_name_systematic
;
 [2(E)-1-amino-3-dimethylamino-3-phenylpropen-1-ylidene]pentacarbonyl
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6580(10)
_cell_length_b                   14.186(2)
_cell_length_c                   9.5270(10)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1710.7(3)
_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      293(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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7116
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .688
_refine_diff_density_min         -.236
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0405
_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)+( 0.0483P)²+0.4169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1055
_refine_ls_wR_factor_obs         0.0920
_reflns_number_observed          3009
_reflns_number_total             3974
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1049.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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^)+(
0.0483P)^2^+0.4169P] 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^)+( 0.0483P)^2^+0.4169P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
Cr1 1 .87583(4) .15650(3) .03132(5) .04188(13) Uani d . Cr
C21 1 .9659(2) .1362(2) -0.1203(3) .0495(8) Uani d . C
O21 1 1.0205(2) .1217(2) -0.2135(3) .0679(7) Uani d . O
C22 1 .9238(3) .2816(3) .0542(4) .0545(8) Uani d . C
O22 1 .9528(2) .3567(2) .0685(4) .0917(10) Uani d . O
C23 1 .8207(2) .0329(2) .0144(4) .0521(7) Uani d . C
O23 1 .7866(2) -.0407(2) -.0015(3) .0769(8) Uani d . O
C24 1 .9835(3) .1201(2) .1576(3) .0462(7) Uani d . C
O24 1 1.0492(2) .1010(2) .2335(3) .0651(7) Uani d . O
C25 1 .7683(3) .1985(3) -.0880(4) .0538(8) Uani d . C
O25 1 .7020(2) .2248(2) -0.1609(3) .0851(9) Uani d . O
C1 1 .7731(2) .1735(2) .2044(3) .0410(6) Uani d . C
N1 1 .7114(2) .2488(2) .2130(3) .0545(7) Uani d D N
H1A 1 .710(3) .292(2) .138(3) .065 Uiso d D H
H1B 1 .668(3) .263(3) .290(3) .065 Uiso d D H
C2 1 .7715(2) .1068(2) .3165(3) .0452(7) Uani d . C
H2 1 .8263(2) .0631(2) .3147(3) .054 Uiso calc R H
C3 1 .7027(2) .0964(2) .4262(3) .0418(6) Uani d . C
N4 1 .7273(2) .0434(2) .5395(3) .0527(6) Uani d . N
C4 1 .6507(3) .0060(3) .6390(4) .0653(10) Uani d . C
H41A 1 .6681(13) .0270(16) .7319(5) .098 Uiso calc R H
H41B 1 .6521(16) -.0617(3) .636(2) .098 Uiso calc R H
H41C 1 .5813(4) .0279(16) .6146(18) .098 Uiso calc R H
C5 1 .8342(3) .0053(3) .5561(4) .0738(12) Uani d . C
H5A 1 .8438(9) -.0468(15) .493(3) .111 Uiso calc R H
H5B 1 .8439(9) -.016(2) .6510(10) .111 Uiso calc R H
H5C 1 .8850(3) .0535(7) .535(3) .111 Uiso calc R H
C31 1 .5937(2) .1375(2) .4242(3) .0416(6) Uani d . C
C32 1 .5257(2) .1143(2) .3165(3) .0454(7) Uani d . C
H32 1 .5488(2) .0751(2) .2445(3) .055 Uiso calc R H
C33 1 .4240(2) .1487(3) .3147(4) .0543(8) Uani d . C
H33 1 .3783(2) .1317(3) .2426(4) .065 Uiso calc R H
C34 1 .3899(3) .2079(3) .4193(4) .0628(9) Uani d . C
H34 1 .3210(3) .2308(3) .4183(4) .075 Uiso calc R H
C35 1 .4573(3) .2333(3) .5253(4) .0627(9) Uani d . C
H35 1 .4341(3) .2740(3) .5953(4) .075 Uiso calc R H
C36 1 .5600(2) .1987(3) .5292(4) .0534(7) Uani d . C
H36 1 .6056(2) .2162(3) .6011(4) .064 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr .3209 .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
C21 Cr1 C25 91.32(15) y
C21 Cr1 C22 92.20(15) y
C25 Cr1 C22 90.2(2) y
C21 Cr1 C24 90.59(14) y
C25 Cr1 C24 176.9(2) y
C22 Cr1 C24 87.24(15) y
C21 Cr1 C23 90.94(14) y
C25 Cr1 C23 88.58(15) y
C22 Cr1 C23 176.67(15) y
C24 Cr1 C23 93.84(14) y
C21 Cr1 C1 177.66(14) y
C25 Cr1 C1 89.44(13) y
C22 Cr1 C1 90.02(13) y
C24 Cr1 C1 88.75(12) y
C23 Cr1 C1 86.86(13) y
O21 C21 Cr1 178.5(3) y
O22 C22 Cr1 179.7(3) y
O23 C23 Cr1 177.1(3) y
O24 C24 Cr1 177.9(3) y
O25 C25 Cr1 179.6(3) y
N1 C1 C2 118.7(3) y
N1 C1 Cr1 120.1(2) y
C2 C1 Cr1 121.1(2) y
C3 C2 C1 130.7(3) y
N4 C3 C2 121.5(3) y
N4 C3 C31 116.0(3) y
C2 C3 C31 122.3(3) y
C3 N4 C4 124.7(3) y
C3 N4 C5 120.2(3) y
C4 N4 C5 114.2(3) y
C32 C31 C36 119.5(3) y
C32 C31 C3 119.4(3) y
C36 C31 C3 121.1(3) y
C33 C32 C31 120.5(3) y
C34 C33 C32 120.1(3) y
C35 C34 C33 120.0(3) y
C34 C35 C36 120.6(4) y
C35 C36 C31 119.2(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 C21 1.862(3) y
Cr1 C25 1.871(3) y
Cr1 C22 1.889(4) y
Cr1 C24 1.890(3) y
Cr1 C23 1.895(3) y
Cr1 C1 2.114(3) y
C21 O21 1.144(4) y
C22 O22 1.135(4) y
C23 O23 1.139(4) y
C24 O24 1.135(4) y
C25 O25 1.151(4) y
C1 N1 1.326(4) y
C1 C2 1.427(4) y
C2 C3 1.368(4) y
C3 N4 1.352(4) y
C3 C31 1.498(4) y
N4 C4 1.456(4) y
N4 C5 1.466(4) y
C31 C32 1.380(4) y
C31 C36 1.391(4) y
C32 C33 1.377(4) y
C33 C34 1.373(5) y
C34 C35 1.370(5) y
C35 C36 1.389(4) y
