#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008115.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_2008115
loop_
_publ_author_name
'Martin, L. L.'
'Taylor, M. R.'
'Wu, B.'
_publ_section_title
;
 [1,4,7-Tris(3-<i>tert</i>-butyl-5-methyl-2-hydroxybenzyl)-1,4,7-triazacyclononanato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>,<i>O</i>',<i>O</i>'']chromium(III)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              41
_journal_page_last               43
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cr (C42 H60 N3 O3)]'
_chemical_formula_sum            C42_H60_N3_O3_Cr1
_chemical_formula_weight         706.95
_chemical_name_systematic
;
(1,4,7-Tris(3-tert-butyl-5-methyl-2-hydroxybenzyl)-1,4,
7-triazacyclononanato-N,N',N'',O,O',O'')chromium(III)
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   14.9360(10)
_cell_length_b                   14.9360(10)
_cell_length_c                   9.9130(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      15.46
_cell_volume                     1915.2(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software'
_computing_data_reduction
'XTAL DIFDAT ADDREF ABSORB SORTRF  (Hall et al., 1995)'
_computing_molecular_graphics    XTAL
_computing_publication_material  'XTAL BONDLA CIFIO'
_computing_structure_refinement  'XTAL CRYLSQ'
_computing_structure_solution    XTAL
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    .066
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5888
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Davenport et al., 1995)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .389
_refine_diff_density_min         -.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.237
_refine_ls_goodness_of_fit_obs   1.247
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .074
_refine_ls_R_factor_obs          .062
_refine_ls_shift/esd_max         0.0003
_refine_ls_shift/esd_mean        0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .095
_refine_ls_wR_factor_obs         .091
_reflns_number_gt                2547
_reflns_number_total             2785
_reflns_threshold_expression     'F^2^ > 0'
_[local]_cod_data_source_file    sk1214.cif
_[local]_cod_data_source_block   mrt16
_[local]_cod_cif_authors_sg_H-M  P_-3
_[local]_cod_cif_authors_sg_Hall -P_3
_cod_database_code               2008115
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,+x-y,+z
-x+y,-x,+z
-x,-y,-z
+y,-x+y,-z
+x-y,+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cr .0402(2) .0402(2) .0204(3) .02012(12) .00000 .00000
N1 .0488(11) .0514(11) .0256(8) .0261(10) -.0063(8) -.0036(8)
C2 .0586(16) .0641(17) .0302(11) .0331(14) -.0117(11) .0017(11)
C3 .0646(17) .0630(18) .0280(11) .0292(15) -.0072(11) -.0111(11)
C4 .0412(13) .0502(14) .0365(12) .0214(12) -.0122(10) -.0072(10)
C5 .0392(12) .0388(12) .0292(10) .0206(10) -.0004(9) -.0055(9)
O5 .0417(9) .0378(8) .0299(7) .0166(7) -.0059(6) .0007(6)
C6 .0405(12) .0427(13) .0333(10) .0202(11) -.0047(9) -.0064(9)
C7 .0431(14) .0515(15) .0469(14) .0225(12) -.0086(11) -.0135(11)
C8 .0454(14) .0399(14) .0580(15) .0169(11) .0028(11) -.0055(11)
C9 .0559(15) .0416(14) .0467(13) .0261(13) .0042(12) .0012(11)
C10 .0425(12) .0431(13) .0321(10) .0245(11) .0025(9) -.0021(9)
C11 .0491(14) .0498(13) .0316(10) .0287(11) .0014(9) .0030(10)
C12 .091(3) .075(2) .067(2) .040(2) -.017(2) .0203(18)
C13 .0562(18) .122(3) .0434(15) .053(2) -.0053(13) -.0008(18)
C14 .084(2) .082(2) .0357(13) .051(2) -.0123(14) -.0143(14)
C15 .061(2) .0441(17) .096(3) .0078(16) -.005(2) -.0049(17)
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
Cr .33333 .66667 .08175(5) .0336(2) Uani
N1 .21352(14) .57949(14) -.05662(15) .0414(8) Uani
C2 .1870(2) .6549(2) -.1162(2) .0499(12) Uani
C3 .2484(2) .5318(2) -.1622(2) .0531(13) Uani
C4 .12105(18) .49890(19) .0170(2) .0433(11) Uani
C5 .21660(16) .44953(16) .18609(18) .0353(9) Uani
O5 .29759(11) .54532(10) .18667(12) .0379(7) Uani
C6 .13424(16) .41969(17) .0945(2) .0391(10) Uani
C7 .05436(18) .31702(19) .0887(2) .0477(12) Uani
C8 .05106(18) .24283(18) .1742(2) .0498(12) Uani
C9 .1300(2) .27397(18) .2676(2) .0473(12) Uani
C10 .21287(16) .37532(16) .2781(2) .0379(10) Uani
C11 .29367(17) .40588(17) .3905(2) .0418(10) Uani
C12 .2707(3) .3151(3) .4841(4) .078(2) Uani
C13 .4016(2) .4457(3) .3311(3) .0703(17) Uani
C14 .2939(3) .4903(3) .4773(3) .0631(16) Uani
C15 -.0375(3) .1317(2) .1690(5) .075(2) Uani
H21 .1343(17) .6218(16) -.188(2) .049(6) Uiso
H22 .1517(16) .6716(16) -.047(2) .046(6) Uiso
H31 .1941(18) .4622(19) -.180(2) .056(7) Uiso
H32 .2594(16) .5688(17) -.248(2) .049(6) Uiso
H41 .1000(15) .5376(16) .079(2) .039(6) Uiso
H42 .0659(16) .4633(16) -.046(2) .042(6) Uiso
H7 .0022(17) .2981(16) .024(2) .045(6) Uiso
H9 .1275(17) .2240(18) .322(2) .051(7) Uiso
H15a -.096(3) .126(3) .145(4) .140(18) Uiso
H15b -.048(3) .105(3) .245(4) .14(2) Uiso
H15c -.020(3) .092(3) .108(4) .153(17) Uiso
H12a .323(2) .342(2) .551(3) .079(9) Uiso
H12b .279(2) .264(2) .430(3) .101(12) Uiso
H12c .198(3) .285(3) .532(3) .105(11) Uiso
H13a .450(2) .4522(18) .398(3) .069(8) Uiso
H13b .428(2) .514(3) .284(3) .108(12) Uiso
H13c .400(3) .396(3) .261(4) .114(12) Uiso
H14a .308(2) .551(2) .428(3) .088(10) Uiso
H14b .347(2) .5109(19) .550(3) .067(7) Uiso
H14c .228(3) .469(3) .514(3) .120(14) Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr .284 .624 'IntTabIV Tables 2.2B and 2.3.1'
C .002 .002 'IntTabIV Tables 2.2B and 2.3.1'
H 0 0 'IntTabIV Tables 2.2B and 2.3.1'
N .004 .003 'IntTabIV Tables 2.2B and 2.3.1'
O .008 .006 'IntTabIV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cr O5 . . 91.14(6) yes
N1 Cr N1 . 2_665 82.28(8) yes
N1 Cr O5 . 2_665 172.17(6) yes
N1 Cr N1 . 3_565 82.29(8) ?
N1 Cr O5 . 3_565 92.67(8) yes
O5 Cr N1 . 2_665 92.66(11) ?
O5 Cr O5 . 2_665 93.41(9) yes
O5 Cr N1 . 3_565 172.17(6) ?
O5 Cr O5 . 3_565 93.41(7) ?
N1 Cr O5 2_665 2_665 91.14(8) ?
N1 Cr N1 2_665 3_565 82.28(14) ?
N1 Cr O5 2_665 3_565 172.18(10) ?
O5 Cr N1 2_665 3_565 92.67(10) ?
O5 Cr O5 2_665 3_565 93.42(9) ?
N1 Cr O5 3_565 3_565 91.15(11) ?
Cr N1 C2 . . 104.78(12) ?
Cr N1 C3 . . 110.99(16) ?
Cr N1 C4 . . 109.71(12) ?
C2 N1 C3 . . 111.68(18) ?
C2 N1 C4 . . 108.4(2) ?
C3 N1 C4 . . 111.08(18) ?
N1 C2 H21 . . 110.6(16) ?
N1 C2 H22 . . 107.3(15) ?
N1 C2 C3 . 3_565 110.9(3) ?
H21 C2 H22 . . 104(2) ?
H21 C2 C3 . 3_565 113.7(11) ?
H22 C2 C3 . 3_565 110.4(11) ?
N1 C3 H31 . . 109.6(17) ?
N1 C3 H32 . . 109.7(17) ?
N1 C3 C2 . 2_665 110.2(2) ?
H31 C3 H32 . . 105.1(18) ?
H31 C3 C2 . 2_665 110(2) ?
H32 C3 C2 . 2_665 111.7(15) ?
N1 C4 C6 . . 116.9(2) ?
N1 C4 H41 . . 105.5(10) ?
N1 C4 H42 . . 108.6(11) ?
C6 C4 H41 . . 110.2(13) ?
C6 C4 H42 . . 108.2(15) ?
H41 C4 H42 . . 107(2) ?
O5 C5 C6 . . 121.4(2) ?
O5 C5 C10 . . 119.80(18) ?
C6 C5 C10 . . 118.75(17) ?
Cr O5 C5 . . 133.26(14) ?
C4 C6 C5 . . 121.13(18) ?
C4 C6 C7 . . 117.9(2) ?
C5 C6 C7 . . 120.3(2) ?
C6 C7 C8 . . 121.7(2) ?
C6 C7 H7 . . 118.9(13) ?
C8 C7 H7 . . 119.4(13) ?
C7 C8 C9 . . 117.4(2) ?
C7 C8 C15 . . 121.3(3) ?
C9 C8 C15 . . 121.3(3) ?
C8 C9 C10 . . 123.8(2) ?
C8 C9 H9 . . 116.4(12) ?
C10 C9 H9 . . 119.7(12) ?
C5 C10 C9 . . 117.8(2) ?
C5 C10 C11 . . 121.19(16) ?
C9 C10 C11 . . 120.9(2) ?
C10 C11 C12 . . 112.4(2) ?
C10 C11 C13 . . 110.79(18) ?
C10 C11 C14 . . 109.4(3) ?
C12 C11 C13 . . 107.6(3) ?
C12 C11 C14 . . 107.3(2) ?
C13 C11 C14 . . 109.2(2) ?
C11 C12 H12a . . 106.1(17) ?
C11 C12 H12b . . 107(2) ?
C11 C12 H12c . . 112(2) ?
H12a C12 H12b . . 108(3) ?
H12a C12 H12c . . 109(3) ?
H12b C12 H12c . . 114(3) ?
C11 C13 H13a . . 111.7(16) ?
C11 C13 H13b . . 112(2) ?
C11 C13 H13c . . 110.2(18) ?
H13a C13 H13b . . 109(2) ?
H13a C13 H13c . . 107(3) ?
H13b C13 H13c . . 106(3) ?
C11 C14 H14a . . 114(2) ?
C11 C14 H14b . . 109(2) ?
C11 C14 H14c . . 111(2) ?
H14a C14 H14b . . 108(2) ?
H14a C14 H14c . . 103(3) ?
H14b C14 H14c . . 111(3) ?
C8 C15 H15a . . 114(3) ?
C8 C15 H15b . . 111(3) ?
C8 C15 H15c . . 109(2) ?
H15a C15 H15b . . 105(4) ?
H15a C15 H15c . . 110(4) ?
H15b C15 H15c . . 108(5) ?
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 N1 . 2.109(2) yes
Cr O5 . 1.919(3) yes
N1 C2 . 1.490(4) yes
N1 C3 . 1.499(4) yes
N1 C4 . 1.492(2) yes
C2 H21 . .99(2) ?
C2 H22 . .97(3) ?
C2 C3 3_565 1.512(4) yes
C3 H31 . .96(2) ?
C3 H32 . .98(2) ?
C4 C6 . 1.504(4) yes
C4 H41 . 1.00(2) ?
C4 H42 . .96(2) ?
C5 O5 . 1.334(2) yes
C5 C6 . 1.410(3) yes
C5 C10 . 1.415(3) yes
C6 C7 . 1.396(3) yes
C7 C8 . 1.376(4) yes
C7 H7 . .94(2) ?
C8 C9 . 1.384(4) yes
C8 C15 . 1.521(3) yes
C9 C10 . 1.400(3) yes
C9 H9 . .91(3) ?
C10 C11 . 1.535(3) yes
C11 C12 . 1.534(5) yes
C11 C13 . 1.530(4) yes
C11 C14 . 1.524(5) yes
C12 H12a . .95(3) ?
C12 H12b . .99(4) ?
C12 H12c . 1.06(3) ?
C13 H13a . .95(3) ?
C13 H13b . 1.00(4) ?
C13 H13c . 1.01(4) ?
C14 H14a . .96(3) ?
C14 H14b . 1.01(3) ?
C14 H14c . .94(4) ?
C15 H15a . .87(5) ?
C15 H15b . .84(4) ?
C15 H15c . .97(5) ?