#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003625.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7003625
loop_
_publ_author_name
'Song, Yu-Fei'
'Berry, John F.'
'Weyhermüller, Thomas'
'Bill, Eckhard'
_publ_section_title
;
 Bond distances are not always what they appear to be: discovery and
 un-discovery of the longest Cr(v)N triple bond
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1864
_journal_page_last               1871
_journal_paper_doi               10.1039/b717618j
_journal_year                    2008
_chemical_formula_sum            'C18 H25 Cr N6 O5'
_chemical_formula_weight         457.44
_chemical_name_common            L3CrN3
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2255(6)
_cell_length_b                   9.4894(4)
_cell_length_c                   30.5577(12)
_cell_measurement_temperature    100(2)
_cell_volume                     3835.1(3)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            38769
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0259P)²+6.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                4275
_reflns_number_total             5586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717618j.txt
_cod_data_source_block           Cpd6
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7003625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.55937(3) 0.35913(4) 0.159109(11) 0.00809(9) Uani 1 1 d . . .
N1 N 0.41678(15) 0.2889(2) 0.13622(6) 0.0100(4) Uani 1 1 d . . .
C2 C 0.37617(19) 0.1845(2) 0.16902(7) 0.0120(5) Uani 1 1 d . . .
H2A H 0.3898 0.0875 0.1586 0.014 Uiso 1 1 calc R . .
H2B H 0.3020 0.1962 0.1717 0.014 Uiso 1 1 calc R . .
C3 C 0.42523(18) 0.2060(2) 0.21362(7) 0.0121(5) Uani 1 1 d . . .
H3A H 0.4000 0.2943 0.2270 0.014 Uiso 1 1 calc R . .
H3B H 0.4074 0.1268 0.2332 0.014 Uiso 1 1 calc R . .
N4 N 0.53781(15) 0.2136(2) 0.20838(6) 0.0099(4) Uani 1 1 d . . .
C5 C 0.58259(19) 0.0739(2) 0.19485(8) 0.0122(5) Uani 1 1 d . . .
H5A H 0.5277 0.0100 0.1853 0.015 Uiso 1 1 calc R . .
H5B H 0.6166 0.0302 0.2203 0.015 Uiso 1 1 calc R . .
C6 C 0.65857(18) 0.0916(2) 0.15775(8) 0.0116(4) Uani 1 1 d . . .
H6A H 0.7229 0.1295 0.1694 0.014 Uiso 1 1 calc R . .
H6B H 0.6726 -0.0010 0.1441 0.014 Uiso 1 1 calc R . .
N7 N 0.61602(15) 0.1907(2) 0.12428(6) 0.0099(4) Uani 1 1 d . . .
C8 C 0.53253(19) 0.1226(2) 0.09833(8) 0.0131(5) Uani 1 1 d . . .
H8A H 0.5108 0.0351 0.1133 0.016 Uiso 1 1 calc R . .
H8B H 0.5583 0.0967 0.0690 0.016 Uiso 1 1 calc R . .
C9 C 0.4419(2) 0.2209(2) 0.09326(7) 0.0121(5) Uani 1 1 d . . .
H9A H 0.4575 0.2945 0.0713 0.015 Uiso 1 1 calc R . .
H9B H 0.3828 0.1667 0.0827 0.015 Uiso 1 1 calc R . .
C10 C 0.34383(19) 0.4108(2) 0.12989(8) 0.0118(4) Uani 1 1 d . . .
H10A H 0.3181 0.4397 0.1590 0.014 Uiso 1 1 calc R . .
H10B H 0.3819 0.4915 0.1176 0.014 Uiso 1 1 calc R . .
C11 C 0.25454(19) 0.3817(2) 0.10058(7) 0.0113(4) Uani 1 1 d . . .
C12 C 0.25656(19) 0.4297(2) 0.05696(8) 0.0131(5) Uani 1 1 d . . .
H12 H 0.3145 0.4786 0.0465 0.016 Uiso 1 1 calc R . .
C13 C 0.1759(2) 0.4072(3) 0.02900(8) 0.0151(5) Uani 1 1 d . . .
H13 H 0.1782 0.4425 -0.0001 0.018 Uiso 1 1 calc R . .
C14 C 0.09144(19) 0.3329(2) 0.04334(8) 0.0131(5) Uani 1 1 d . . .
C15 C 0.08618(19) 0.2855(3) 0.08651(8) 0.0140(5) Uani 1 1 d . . .
H15 H 0.0284 0.2359 0.0967 0.017 Uiso 1 1 calc R . .
C16 C 0.16757(19) 0.3124(3) 0.11462(8) 0.0135(5) Uani 1 1 d . . .
H16 H 0.1633 0.2824 0.1442 0.016 Uiso 1 1 calc R . .
O17 O 0.01557(14) 0.3154(2) 0.01327(6) 0.0188(4) Uani 1 1 d . . .
C18 C -0.0748(2) 0.2474(3) 0.02802(9) 0.0250(6) Uani 1 1 d . . .
H18A H -0.0596 0.1496 0.0359 0.037 Uiso 1 1 calc R . .
H18B H -0.1254 0.2490 0.0046 0.037 Uiso 1 1 calc R . .
H18C H -0.1013 0.2972 0.0537 0.037 Uiso 1 1 calc R . .
C19 C 0.59152(19) 0.2745(2) 0.24681(7) 0.0123(5) Uani 1 1 d . . .
H19A H 0.6150 0.1973 0.2661 0.015 Uiso 1 1 calc R . .
H19B H 0.5441 0.3339 0.2638 0.015 Uiso 1 1 calc R . .
C20 C 0.68199(18) 0.3632(2) 0.23252(8) 0.0115(4) Uani 1 1 d . . .
O21 O 0.74068(14) 0.40667(18) 0.26022(6) 0.0176(4) Uani 1 1 d . . .
O22 O 0.68738(13) 0.38922(17) 0.19073(5) 0.0118(3) Uani 1 1 d . . .
C23 C 0.69550(19) 0.2536(2) 0.09592(8) 0.0128(5) Uani 1 1 d . . .
H23A H 0.7053 0.1940 0.0697 0.015 Uiso 1 1 calc R . .
H23B H 0.7603 0.2572 0.1121 0.015 Uiso 1 1 calc R . .
C24 C 0.6652(2) 0.4031(2) 0.08180(8) 0.0141(5) Uani 1 1 d . . .
O25 O 0.70744(16) 0.4585(2) 0.05096(6) 0.0238(4) Uani 1 1 d . . .
O26 O 0.59673(13) 0.46309(17) 0.10643(5) 0.0121(3) Uani 1 1 d . . .
N31 N 0.50126(16) 0.5297(2) 0.18950(6) 0.0123(4) Uani 1 1 d . . .
N32 N 0.54215(16) 0.6403(2) 0.18006(6) 0.0135(4) Uani 1 1 d . . .
N33 N 0.57923(18) 0.7478(2) 0.17218(7) 0.0194(5) Uani 1 1 d . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O26 Cr1 O22 96.53(7) . . ?
O26 Cr1 N31 94.04(7) . . ?
O22 Cr1 N31 89.16(8) . . ?
O26 Cr1 N7 82.77(7) . . ?
O22 Cr1 N7 93.06(7) . . ?
N31 Cr1 N7 176.30(8) . . ?
O26 Cr1 N4 167.28(7) . . ?
O22 Cr1 N4 81.82(7) . . ?
N31 Cr1 N4 98.54(8) . . ?
N7 Cr1 N4 84.72(8) . . ?
O26 Cr1 N1 96.43(7) . . ?
O22 Cr1 N1 166.48(7) . . ?
N31 Cr1 N1 93.73(8) . . ?
N7 Cr1 N1 84.79(8) . . ?
N4 Cr1 N1 84.69(8) . . ?
C9 N1 C2 112.19(17) . . ?
C9 N1 C10 110.89(17) . . ?
C2 N1 C10 111.02(18) . . ?
C9 N1 Cr1 103.14(14) . . ?
C2 N1 Cr1 107.71(14) . . ?
C10 N1 Cr1 111.60(14) . . ?
N1 C2 C3 110.79(19) . . ?
N4 C3 C2 109.51(19) . . ?
C19 N4 C3 114.10(18) . . ?
C19 N4 C5 111.68(18) . . ?
C3 N4 C5 112.12(18) . . ?
C19 N4 Cr1 104.48(13) . . ?
C3 N4 Cr1 104.32(13) . . ?
C5 N4 Cr1 109.50(13) . . ?
N4 C5 C6 111.46(18) . . ?
N7 C6 C5 109.20(19) . . ?
C23 N7 C6 112.59(19) . . ?
C23 N7 C8 112.57(18) . . ?
C6 N7 C8 111.44(18) . . ?
C23 N7 Cr1 104.25(14) . . ?
C6 N7 Cr1 105.71(14) . . ?
C8 N7 Cr1 109.77(14) . . ?
N7 C8 C9 111.56(18) . . ?
N1 C9 C8 110.34(18) . . ?
C11 C10 N1 115.71(18) . . ?
C16 C11 C12 117.4(2) . . ?
C16 C11 C10 123.4(2) . . ?
C12 C11 C10 119.2(2) . . ?
C13 C12 C11 121.3(2) . . ?
C12 C13 C14 120.2(2) . . ?
O17 C14 C13 116.0(2) . . ?
O17 C14 C15 123.9(2) . . ?
C13 C14 C15 120.0(2) . . ?
C14 C15 C16 118.9(2) . . ?
C11 C16 C15 122.1(2) . . ?
C14 O17 C18 117.1(2) . . ?
N4 C19 C20 111.23(18) . . ?
O21 C20 O22 125.5(2) . . ?
O21 C20 C19 119.1(2) . . ?
O22 C20 C19 115.3(2) . . ?
C20 O22 Cr1 113.98(15) . . ?
N7 C23 C24 110.50(19) . . ?
O25 C24 O26 125.2(2) . . ?
O25 C24 C23 119.9(2) . . ?
O26 C24 C23 114.9(2) . . ?
C24 O26 Cr1 115.46(15) . . ?
N32 N31 Cr1 114.46(16) . . ?
N33 N32 N31 177.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O26 1.9515(16) . ?
Cr1 O22 1.9702(17) . ?
Cr1 N31 2.0182(19) . ?
Cr1 N7 2.0612(19) . ?
Cr1 N4 2.0628(19) . ?
Cr1 N1 2.119(2) . ?
N1 C9 1.500(3) . ?
N1 C2 1.508(3) . ?
N1 C10 1.518(3) . ?
C2 C3 1.523(3) . ?
C3 N4 1.499(3) . ?
N4 C19 1.489(3) . ?
N4 C5 1.510(3) . ?
C5 C6 1.524(3) . ?
C6 N7 1.499(3) . ?
N7 C23 1.488(3) . ?
N7 C8 1.505(3) . ?
C8 C9 1.527(3) . ?
C10 C11 1.508(3) . ?
C11 C16 1.393(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.392(4) . ?
C14 O17 1.371(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.400(3) . ?
O17 C18 1.431(3) . ?
C19 C20 1.527(3) . ?
C20 O21 1.220(3) . ?
C20 O22 1.302(3) . ?
C23 C24 1.536(3) . ?
C24 O25 1.215(3) . ?
C24 O26 1.308(3) . ?
N31 N32 1.216(3) . ?
N32 N33 1.156(3) . ?
