#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051294.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_7051294
loop_
_publ_author_name
'Kumagai, Hitoshi'
'Hosokoshi, Yuko'
'Markosyan, Ashot S.'
'Inoue, Katsuya'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Synthesis and magnetic properties of a new complex made up of
 Mn(hfac)2 and a radical with a triplet ground state
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              537
_journal_paper_doi               10.1039/b001840f
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C18 H27 N2 O3 '
_chemical_formula_sum            'C18 H27 N2 O3'
_chemical_formula_weight         319.42
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Mon Jan 24 14:12:03 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.494(3)
_cell_length_b                   25.328(3)
_cell_length_c                   6.1281(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1784.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.125
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1853
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             692.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.047
_refine_ls_goodness_of_fit_obs   1.986
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_obs          0.0669
_refine_ls_shift/esd_max         0.2130
_refine_ls_shift/esd_mean        0.0240
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0855
_refine_ls_wR_factor_obs         0.0830
_reflns_number_observed          1389
_reflns_number_total             1853
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b001840f.txt
_cod_data_source_block           nnopt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' 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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1784.0(4)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C18 H27 N2 O3 '
_cod_database_code               7051294
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,   -y,1/2+z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
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_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
O1 0.7228(2) 0.0537(1) 0.1395(4) 0.0213(7) Uani d . 1.00 .
O2 1.0100(2) 0.2276(1) -0.4167(5) 0.0283(8) Uani d . 1.00 .
O3 1.2560(2) 0.1340(1) 0.0469(5) 0.0239(8) Uani d . 1.00 .
N1 1.1014(3) 0.2101(1) -0.3183(6) 0.0178(8) Uani d . 1.00 .
N2 1.2181(3) 0.1660(1) -0.0962(5) 0.0184(8) Uani d . 1.00 .
C1 0.3413(4) -0.0358(2) 0.0881(8) 0.030(1) Uani d . 1.00 .
C2 0.4181(3) 0.0099(2) 0.0056(8) 0.025(1) Uani d . 1.00 .
C3 0.5302(4) 0.0162(2) 0.1410(7) 0.0223(10) Uani d . 1.00 .
C4 0.5053(4) 0.0407(2) 0.3662(8) 0.037(1) Uani d . 1.00 .
C5 0.6170(3) 0.0493(2) 0.0119(7) 0.023(1) Uani d . 1.00 .
C6 0.8122(3) 0.0831(2) 0.0551(7) 0.0192(9) Uani d . 1.00 .
C7 0.8112(3) 0.1059(2) -0.1509(6) 0.0197(9) Uani d . 1.00 .
C8 0.9070(3) 0.1350(2) -0.2187(6) 0.0182(10) Uani d . 1.00 .
C9 1.0049(3) 0.1416(1) -0.0838(6) 0.0164(9) Uani d . 1.00 .
C10 1.0046(3) 0.1181(2) 0.1218(6) 0.0202(10) Uani d . 1.00 .
C11 0.9090(3) 0.0889(2) 0.1894(7) 0.021(1) Uani d . 1.00 .
C12 1.1056(3) 0.1719(1) -0.1623(6) 0.0166(8) Uani d . 1.00 .
C13 1.2166(3) 0.2375(1) -0.3486(6) 0.0178(9) Uani d . 1.00 .
C14 1.2336(4) 0.2473(2) -0.5905(7) 0.025(1) Uani d . 1.00 .
C15 1.2082(4) 0.2901(2) -0.2240(7) 0.026(1) Uani d . 1.00 .
C16 1.3012(3) 0.1966(2) -0.2425(7) 0.0190(10) Uani d . 1.00 .
C17 1.3503(4) 0.1564(2) -0.4067(7) 0.025(1) Uani d . 1.00 .
C18 1.3991(4) 0.2205(2) -0.1040(7) 0.026(1) Uani d . 1.00 .
H1 0.3201 -0.0294 0.2354 0.0358 Uiso calc . 1.00 .
H2 0.2732 -0.0380 0.0007 0.0358 Uiso calc . 1.00 .
H3 0.3834 -0.0680 0.0785 0.0358 Uiso calc . 1.00 .
H4 0.4389 0.0030 -0.1419 0.0300 Uiso calc . 1.00 .
H5 0.3749 0.0417 0.0135 0.0300 Uiso calc . 1.00 .
H6 0.5630 -0.0179 0.1629 0.0261 Uiso calc . 1.00 .
H7 0.5756 0.0431 0.4471 0.0452 Uiso calc . 1.00 .
H8 0.4734 0.0750 0.3477 0.0452 Uiso calc . 1.00 .
H9 0.4514 0.0192 0.4431 0.0452 Uiso calc . 1.00 .
H10 0.5856 0.0834 -0.0139 0.0276 Uiso calc . 1.00 .
H11 0.6334 0.0327 -0.1237 0.0276 Uiso calc . 1.00 .
H12 0.7459 0.1016 -0.2445 0.0233 Uiso calc . 1.00 .
H13 0.9064 0.1508 -0.3594 0.0219 Uiso calc . 1.00 .
H14 1.0699 0.1220 0.2156 0.0244 Uiso calc . 1.00 .
H15 0.9094 0.0727 0.3293 0.0258 Uiso calc . 1.00 .
H16 1.3061 0.2645 -0.6137 0.0303 Uiso calc . 1.00 .
H17 1.2328 0.2146 -0.6663 0.0303 Uiso calc . 1.00 .
H18 1.1724 0.2691 -0.6432 0.0303 Uiso calc . 1.00 .
H19 1.2795 0.3088 -0.2377 0.0315 Uiso calc . 1.00 .
H20 1.1469 0.3107 -0.2834 0.0315 Uiso calc . 1.00 .
H21 1.1931 0.2833 -0.0744 0.0315 Uiso calc . 1.00 .
H22 1.2884 0.1415 -0.4888 0.0301 Uiso calc . 1.00 .
H23 1.4032 0.1735 -0.5022 0.0301 Uiso calc . 1.00 .
H24 1.3898 0.1291 -0.3297 0.0301 Uiso calc . 1.00 .
H25 1.4409 0.1930 -0.0338 0.0311 Uiso calc . 1.00 .
H26 1.4503 0.2400 -0.1952 0.0311 Uiso calc . 1.00 .
H27 1.3666 0.2434 0.0028 0.0311 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N 0 8 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 12 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 72 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 108 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(5) O(1) C(6) 117.8(4) 1_555 1_555 1_555 yes
O(2) N(1) C(12) 127.0(5) 1_555 1_555 1_555 yes
O(2) N(1) C(13) 120.0(4) 1_555 1_555 1_555 yes
C(12) N(1) C(13) 112.5(4) 1_555 1_555 1_555 yes
O(3) N(2) C(12) 126.9(5) 1_555 1_555 1_555 yes
O(3) N(2) C(16) 121.1(4) 1_555 1_555 1_555 yes
C(12) N(2) C(16) 111.3(4) 1_555 1_555 1_555 yes
C(2) C(1) H(1) 109.3(6) 1_555 1_555 1_555 no
C(2) C(1) H(2) 109.3(6) 1_555 1_555 1_555 no
C(2) C(1) H(3) 109.4(5) 1_555 1_555 1_555 no
H(1) C(1) H(2) 109.6(6) 1_555 1_555 1_555 no
H(1) C(1) H(3) 109.7(7) 1_555 1_555 1_555 no
H(2) C(1) H(3) 109.6(6) 1_555 1_555 1_555 no
C(1) C(2) C(3) 112.3(5) 1_555 1_555 1_555 yes
C(1) C(2) H(4) 108.6(5) 1_555 1_555 1_555 no
C(1) C(2) H(5) 108.7(5) 1_555 1_555 1_555 no
C(3) C(2) H(4) 108.7(5) 1_555 1_555 1_555 no
C(3) C(2) H(5) 108.8(5) 1_555 1_555 1_555 no
H(4) C(2) H(5) 109.6(6) 1_555 1_555 1_555 no
C(2) C(3) C(4) 111.7(5) 1_555 1_555 1_555 yes
C(2) C(3) C(5) 108.9(5) 1_555 1_555 1_555 yes
C(2) C(3) H(6) 108.3(5) 1_555 1_555 1_555 no
C(4) C(3) C(5) 111.3(5) 1_555 1_555 1_555 yes
C(4) C(3) H(6) 108.3(6) 1_555 1_555 1_555 no
C(5) C(3) H(6) 108.2(5) 1_555 1_555 1_555 no
C(3) C(4) H(7) 109.5(6) 1_555 1_555 1_555 no
C(3) C(4) H(8) 109.5(6) 1_555 1_555 1_555 no
C(3) C(4) H(9) 109.5(6) 1_555 1_555 1_555 no
H(7) C(4) H(8) 109.5(7) 1_555 1_555 1_555 no
H(7) C(4) H(9) 109.4(7) 1_555 1_555 1_555 no
H(8) C(4) H(9) 109.4(6) 1_555 1_555 1_555 no
O(1) C(5) C(3) 108.1(5) 1_555 1_555 1_555 yes
O(1) C(5) H(10) 109.8(5) 1_555 1_555 1_555 no
O(1) C(5) H(11) 109.8(5) 1_555 1_555 1_555 no
C(3) C(5) H(10) 109.8(5) 1_555 1_555 1_555 no
C(3) C(5) H(11) 109.8(5) 1_555 1_555 1_555 no
H(10) C(5) H(11) 109.5(6) 1_555 1_555 1_555 no
O(1) C(6) C(7) 124.2(5) 1_555 1_555 1_555 yes
O(1) C(6) C(11) 115.7(5) 1_555 1_555 1_555 yes
C(7) C(6) C(11) 120.1(5) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 119.1(5) 1_555 1_555 1_555 yes
C(6) C(7) H(12) 120.5(6) 1_555 1_555 1_555 no
C(8) C(7) H(12) 120.4(5) 1_555 1_555 1_555 no
C(7) C(8) C(9) 121.5(5) 1_555 1_555 1_555 yes
C(7) C(8) H(13) 119.2(5) 1_555 1_555 1_555 no
C(9) C(8) H(13) 119.3(5) 1_555 1_555 1_555 no
C(8) C(9) C(10) 118.6(5) 1_555 1_555 1_555 yes
C(8) C(9) C(12) 120.0(5) 1_555 1_555 1_555 yes
C(10) C(9) C(12) 121.4(5) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 120.0(5) 1_555 1_555 1_555 yes
C(9) C(10) H(14) 120.0(6) 1_555 1_555 1_555 no
C(11) C(10) H(14) 120.0(5) 1_555 1_555 1_555 no
C(6) C(11) C(10) 120.9(5) 1_555 1_555 1_555 yes
C(6) C(11) H(15) 119.5(5) 1_555 1_555 1_555 no
C(10) C(11) H(15) 119.7(5) 1_555 1_555 1_555 no
N(1) C(12) N(2) 108.7(5) 1_555 1_555 1_555 yes
N(1) C(12) C(9) 125.0(5) 1_555 1_555 1_555 yes
N(2) C(12) C(9) 126.3(5) 1_555 1_555 1_555 yes
N(1) C(13) C(14) 108.0(5) 1_555 1_555 1_555 yes
N(1) C(13) C(15) 106.4(4) 1_555 1_555 1_555 yes
N(1) C(13) C(16) 101.1(4) 1_555 1_555 1_555 yes
C(14) C(13) C(15) 110.5(5) 1_555 1_555 1_555 yes
C(14) C(13) C(16) 115.9(5) 1_555 1_555 1_555 yes
C(15) C(13) C(16) 114.0(5) 1_555 1_555 1_555 yes
C(13) C(14) H(16) 109.5(5) 1_555 1_555 1_555 no
C(13) C(14) H(17) 109.5(5) 1_555 1_555 1_555 no
C(13) C(14) H(18) 109.5(5) 1_555 1_555 1_555 no
H(16) C(14) H(17) 109.5(6) 1_555 1_555 1_555 no
H(16) C(14) H(18) 109.4(6) 1_555 1_555 1_555 no
H(17) C(14) H(18) 109.5(6) 1_555 1_555 1_555 no
C(13) C(15) H(19) 109.4(5) 1_555 1_555 1_555 no
C(13) C(15) H(20) 109.4(5) 1_555 1_555 1_555 no
C(13) C(15) H(21) 109.3(5) 1_555 1_555 1_555 no
H(19) C(15) H(20) 109.6(5) 1_555 1_555 1_555 no
H(19) C(15) H(21) 109.5(6) 1_555 1_555 1_555 no
H(20) C(15) H(21) 109.7(6) 1_555 1_555 1_555 no
N(2) C(16) C(13) 101.1(4) 1_555 1_555 1_555 yes
N(2) C(16) C(17) 106.1(4) 1_555 1_555 1_555 yes
N(2) C(16) C(18) 109.6(5) 1_555 1_555 1_555 yes
C(13) C(16) C(17) 113.3(5) 1_555 1_555 1_555 yes
C(13) C(16) C(18) 115.3(5) 1_555 1_555 1_555 yes
C(17) C(16) C(18) 110.7(5) 1_555 1_555 1_555 yes
C(16) C(17) H(22) 109.5(5) 1_555 1_555 1_555 no
C(16) C(17) H(23) 109.5(5) 1_555 1_555 1_555 no
C(16) C(17) H(24) 109.3(5) 1_555 1_555 1_555 no
H(22) C(17) H(23) 109.6(6) 1_555 1_555 1_555 no
H(22) C(17) H(24) 109.5(6) 1_555 1_555 1_555 no
H(23) C(17) H(24) 109.4(6) 1_555 1_555 1_555 no
C(16) C(18) H(25) 109.5(5) 1_555 1_555 1_555 no
C(16) C(18) H(26) 109.5(5) 1_555 1_555 1_555 no
C(16) C(18) H(27) 109.4(5) 1_555 1_555 1_555 no
H(25) C(18) H(26) 109.5(6) 1_555 1_555 1_555 no
H(25) C(18) H(27) 109.5(6) 1_555 1_555 1_555 no
H(26) C(18) H(27) 109.4(6) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(5) 1.451(7) 1_555 1_555 yes
O(1) C(6) 1.370(6) 1_555 1_555 yes
O(2) N(1) 1.290(6) 1_555 1_555 yes
O(3) N(2) 1.271(6) 1_555 1_555 yes
N(1) C(12) 1.361(7) 1_555 1_555 yes
N(1) C(13) 1.506(7) 1_555 1_555 yes
N(2) C(12) 1.364(7) 1_555 1_555 yes
N(2) C(16) 1.523(7) 1_555 1_555 yes
C(1) C(2) 1.541(8) 1_555 1_555 yes
C(2) C(3) 1.541(8) 1_555 1_555 yes
C(3) C(4) 1.541(9) 1_555 1_555 yes
C(3) C(5) 1.526(8) 1_555 1_555 yes
C(6) C(7) 1.388(8) 1_555 1_555 yes
C(6) C(11) 1.391(8) 1_555 1_555 yes
C(7) C(8) 1.390(7) 1_555 1_555 yes
C(8) C(9) 1.406(7) 1_555 1_555 yes
C(9) C(10) 1.394(7) 1_555 1_555 yes
C(9) C(12) 1.469(7) 1_555 1_555 yes
C(10) C(11) 1.388(8) 1_555 1_555 yes
C(13) C(14) 1.515(8) 1_555 1_555 yes
C(13) C(15) 1.540(8) 1_555 1_555 yes
C(13) C(16) 1.561(8) 1_555 1_555 yes
C(16) C(17) 1.540(8) 1_555 1_555 yes
C(16) C(18) 1.533(7) 1_555 1_555 yes
