#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327267.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_4327267
loop_
_publ_author_name
'Ajay K. Sah'
'Tomoaki Tanase'
'Masahiro Mikuriya'
_publ_contact_author_email       tanase`cc.nara-wu.ac.jp
_publ_contact_author_fax         '+81 742-20-3399'
_publ_contact_author_name        'Tomoaki Tanase'
_publ_contact_author_phone       '+81 742-20-3399'
_publ_section_title
;
 Tri- and Tetranuclear Copper(II) Complexes Consisting of Mononuclear
 Cu(II) Chiral Building Blocks with a Sugar-Derived Schiff's Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2083
_journal_page_last               2092
_journal_paper_doi               10.1021/ic051862+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C19 H27 N O6 '
_chemical_formula_sum            'C19 H27 N O6'
_chemical_formula_weight         365.43
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.027(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.4282(16)
_cell_length_b                   6.4356(9)
_cell_length_c                   14.875(3)
_cell_measurement_reflns_used    2089
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.2
_cell_volume                     964.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.040
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4741
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.19
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             392.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_Flack   0.03
_refine_ls_extinction_coef       0.031(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2524
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0386P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                2291
_reflns_number_total             4741
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0518622Bsi20051027_041727_1.cif
_cod_data_source_block           '_ligand_H3L1'
_cod_original_formula_sum        'C19 H27 N O6 '
_cod_database_code               4327267
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-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
O(1) O 0.55537(13) -0.3940(2) 0.84816(10) 0.0356(4) Uani 1.00 1 d .
O(2) O 0.23170(13) -0.1598(2) 0.52920(11) 0.0298(3) Uani 1.00 1 d .
O(3) O -0.01170(12) 0.0645(2) 0.52816(11) 0.0283(3) Uani 1.00 1 d .
O(4) O 0.02355(12) 0.4107(2) 0.65115(10) 0.0275(3) Uani 1.00 1 d .
O(5) O 0.32624(12) 0.1140(2) 0.75193(10) 0.0309(3) Uani 1.00 1 d .
O(6) O 0.14126(12) 0.5722(2) 0.78947(10) 0.0353(4) Uani 1.00 1 d .
N(1) N 0.42713(14) -0.1705(2) 0.70954(12) 0.0271(4) Uani 1.00 1 d .
C(1) C 0.34459(18) 0.0065(3) 0.67196(14) 0.0254(5) Uani 1.00 1 d .
C(2) C 0.20892(18) -0.0629(3) 0.60954(13) 0.0235(4) Uani 1.00 1 d .
C(3) C 0.11747(18) 0.1262(3) 0.58207(13) 0.0231(4) Uani 1.00 1 d .
C(4) C 0.10671(17) 0.2294(3) 0.67003(13) 0.0237(4) Uani 1.00 1 d .
C(5) C 0.24503(19) 0.2941(3) 0.72723(16) 0.0279(5) Uani 1.00 1 d .
C(6) C 0.2338(2) 0.4017(3) 0.81469(17) 0.0369(6) Uani 1.00 1 d .
C(7) C 0.01475(19) 0.5027(3) 0.73774(14) 0.0303(5) Uani 1.00 1 d .
C(8) C -0.0772(2) 0.6868(4) 0.71649(17) 0.0386(6) Uani 1.00 1 d .
C(9) C 0.48147(18) -0.2777(3) 0.65719(13) 0.0270(5) Uani 1.00 1 d .
C(10) C 0.56065(18) -0.4627(3) 0.69070(14) 0.0251(4) Uani 1.00 1 d .
C(11) C 0.59674(18) -0.5152(3) 0.78593(14) 0.0275(5) Uani 1.00 1 d .
C(12) C 0.67589(18) -0.6925(3) 0.81847(16) 0.0297(5) Uani 1.00 1 d .
C(13) C 0.7117(2) -0.8128(3) 0.75138(18) 0.0343(5) Uani 1.00 1 d .
C(14) C 0.6759(2) -0.7647(3) 0.65684(18) 0.0358(5) Uani 1.00 1 d .
C(15) C 0.60184(19) -0.5880(3) 0.62664(14) 0.0309(5) Uani 1.00 1 d .
C(16) C 0.7193(2) -0.7476(4) 0.92258(16) 0.0382(6) Uani 1.00 1 d .
C(17) C 0.5960(2) -0.7923(4) 0.95852(17) 0.0491(7) Uani 1.00 1 d .
C(18) C 0.8004(2) -0.5687(4) 0.97775(18) 0.0555(7) Uani 1.00 1 d .
C(19) C 0.8074(2) -0.9432(5) 0.94057(18) 0.0524(7) Uani 1.00 1 d .
H(1) H 0.3898 0.1071 0.6363 0.028 Uiso 1.00 1 c R
H(2) H 0.1691 -0.1596 0.6478 0.026 Uiso 1.00 1 c R
H(3) H 0.1563 0.2261 0.5457 0.025 Uiso 1.00 1 c R
H(4) H 0.0660 0.1326 0.7081 0.026 Uiso 1.00 1 c R
H(5) H 0.2834 0.3880 0.6873 0.030 Uiso 1.00 1 c R
H(6) H 0.3194 0.4650 0.8511 0.041 Uiso 1.00 1 c R
H(7) H 0.2009 0.2986 0.8560 0.041 Uiso 1.00 1 c R
H(8) H -0.0180 0.3871 0.7777 0.035 Uiso 1.00 1 c R
H(9) H -0.0749 0.7689 0.7809 0.046 Uiso 1.00 1 c R
H(10) H -0.1625 0.6468 0.6844 0.045 Uiso 1.00 1 c R
H(11) H -0.0477 0.7727 0.6707 0.045 Uiso 1.00 1 c R
H(12) H 0.163(2) -0.238(4) 0.5009(16) 0.056(8) Uiso 1.00 1 c .
H(13) H -0.009(2) 0.026(5) 0.4684(19) 0.071(9) Uiso 1.00 1 c .
H(14) H 0.4713 -0.2481 0.5965 0.030 Uiso 1.00 1 c R
H(15) H 0.492(2) -0.262(6) 0.806(2) 0.101(10) Uiso 1.00 1 c .
H(16) H 0.7626 -0.9478 0.7702 0.040 Uiso 1.00 1 c R
H(17) H 0.7072 -0.8607 0.6107 0.044 Uiso 1.00 1 c R
H(18) H 0.5793 -0.5478 0.5625 0.037 Uiso 1.00 1 c R
H(19) H 0.5360 -0.9215 0.9198 0.059 Uiso 1.00 1 c R
H(20) H 0.5444 -0.6448 0.9539 0.059 Uiso 1.00 1 c R
H(21) H 0.6253 -0.8255 1.0268 0.059 Uiso 1.00 1 c R
H(22) H 0.7450 -0.4352 0.9780 0.061 Uiso 1.00 1 c R
H(23) H 0.8323 -0.5947 1.0452 0.060 Uiso 1.00 1 c R
H(24) H 0.8789 -0.5358 0.9580 0.060 Uiso 1.00 1 c R
H(25) H 0.8423 -0.9609 1.0090 0.061 Uiso 1.00 1 c R
H(26) H 0.8909 -0.9261 0.9139 0.060 Uiso 1.00 1 c R
H(27) H 0.7611 -1.0815 0.9038 0.061 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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
C(4) O(4) C(7) 109.50(14)
C(1) O(5) C(5) 112.16(15)
C(6) O(6) C(7) 111.51(16)
C(1) N(1) C(9) 120.14(19)
O(5) C(1) N(1) 104.67(16)
O(5) C(1) C(2) 109.91(16)
N(1) C(1) C(2) 111.39(16)
O(2) C(2) C(1) 107.80(16)
O(2) C(2) C(3) 110.59(15)
C(1) C(2) C(3) 109.89(16)
O(3) C(3) C(2) 110.97(16)
O(3) C(3) C(4) 109.83(16)
C(2) C(3) C(4) 107.52(15)
O(4) C(4) C(3) 111.55(15)
O(4) C(4) C(5) 108.76(16)
C(3) C(4) C(5) 109.46(16)
O(5) C(5) C(4) 109.46(16)
O(5) C(5) C(6) 108.98(17)
C(4) C(5) C(6) 109.42(18)
O(6) C(6) C(5) 108.74(17)
O(4) C(7) O(6) 110.42(16)
O(4) C(7) C(8) 108.69(16)
O(6) C(7) C(8) 108.59(17)
N(1) C(9) C(10) 122.19(19)
C(9) C(10) C(11) 121.2(2)
C(9) C(10) C(15) 118.94(19)
C(11) C(10) C(15) 119.84(19)
O(1) C(11) C(10) 119.77(18)
O(1) C(11) C(12) 119.16(19)
C(10) C(11) C(12) 121.1(2)
C(11) C(12) C(13) 116.4(2)
C(11) C(12) C(16) 121.5(2)
C(13) C(12) C(16) 122.08(19)
C(12) C(13) C(14) 123.4(2)
C(13) C(14) C(15) 119.5(2)
C(10) C(15) C(14) 119.8(2)
C(12) C(16) C(17) 109.72(16)
C(12) C(16) C(18) 110.1(2)
C(12) C(16) C(19) 111.7(2)
C(17) C(16) C(18) 110.3(2)
C(17) C(16) C(19) 107.5(2)
C(18) C(16) C(19) 107.41(18)
C(11) O(1) H(15) 106.8(17)
C(2) O(2) H(12) 110.7(18)
C(3) O(3) H(13) 110.5(17)
O(5) C(1) H(1) 107.6
N(1) C(1) H(1) 112.9
C(2) C(1) H(1) 110.1
O(2) C(2) H(2) 112.9
C(1) C(2) H(2) 106.7
C(3) C(2) H(2) 108.8
O(3) C(3) H(3) 109.4
C(2) C(3) H(3) 110.2
C(4) C(3) H(3) 108.9
O(4) C(4) H(4) 106.9
C(3) C(4) H(4) 110.8
C(5) C(4) H(4) 109.2
O(5) C(5) H(5) 110.0
C(4) C(5) H(5) 107.3
C(6) C(5) H(5) 111.6
O(6) C(6) H(6) 105.8
O(6) C(6) H(7) 110.1
C(5) C(6) H(6) 113.3
C(5) C(6) H(7) 109.5
H(6) C(6) H(7) 109.3
O(4) C(7) H(8) 108.5
O(6) C(7) H(8) 107.8
C(8) C(7) H(8) 112.9
C(7) C(8) H(9) 109.2
C(7) C(8) H(10) 111.2
C(7) C(8) H(11) 106.8
H(9) C(8) H(10) 112.7
H(9) C(8) H(11) 113.3
H(10) C(8) H(11) 103.3
N(1) C(9) H(14) 122.7
C(10) C(9) H(14) 115.0
C(12) C(13) H(16) 119.7
C(14) C(13) H(16) 116.8
C(13) C(14) H(17) 119.2
C(15) C(14) H(17) 121.3
C(10) C(15) H(18) 118.9
C(14) C(15) H(18) 121.2
C(16) C(17) H(19) 111.7
C(16) C(17) H(20) 105.0
C(16) C(17) H(21) 109.1
H(19) C(17) H(20) 114.9
H(19) C(17) H(21) 110.4
H(20) C(17) H(21) 105.4
C(16) C(18) H(22) 113.2
C(16) C(18) H(23) 114.3
C(16) C(18) H(24) 113.3
H(22) C(18) H(23) 100.3
H(22) C(18) H(24) 109.8
H(23) C(18) H(24) 105.0
C(16) C(19) H(25) 108.4
C(16) C(19) H(26) 111.3
C(16) C(19) H(27) 114.4
H(25) C(19) H(26) 106.2
H(25) C(19) H(27) 114.6
H(26) C(19) H(27) 101.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(11) 1.363(2)
O(2) C(2) 1.421(2)
O(3) C(3) 1.434(2)
O(4) C(4) 1.437(2)
O(4) C(7) 1.442(2)
O(5) C(1) 1.431(2)
O(5) C(5) 1.426(2)
O(6) C(6) 1.445(2)
O(6) C(7) 1.416(2)
N(1) C(1) 1.450(2)
N(1) C(9) 1.277(2)
C(1) C(2) 1.543(2)
C(2) C(3) 1.535(2)
C(3) C(4) 1.497(3)
C(4) C(5) 1.530(2)
C(5) C(6) 1.505(3)
C(7) C(8) 1.506(3)
C(9) C(10) 1.461(2)
C(10) C(11) 1.409(3)
C(10) C(15) 1.398(3)
C(11) C(12) 1.418(2)
C(12) C(13) 1.389(3)
C(12) C(16) 1.538(3)
C(13) C(14) 1.393(3)
C(14) C(15) 1.382(3)
C(16) C(17) 1.543(3)
C(16) C(18) 1.534(3)
C(16) C(19) 1.540(3)
O(1) H(15) 1.15(3)
O(2) H(12) 0.89(2)
O(3) H(13) 0.93(3)
C(1) H(1) 1.027
C(2) H(2) 1.004
C(3) H(3) 0.991
C(4) H(4) 1.006
C(5) H(5) 1.001
C(6) H(6) 1.003
C(6) H(7) 1.022
C(7) H(8) 1.063
C(8) H(9) 1.089
C(8) H(10) 0.930
C(8) H(11) 0.986
C(9) H(14) 0.902
C(13) H(16) 1.019
C(14) H(17) 1.037
C(15) H(18) 0.958
C(17) H(19) 1.108
C(17) H(20) 1.085
C(17) H(21) 1.005
C(18) H(22) 1.036
C(18) H(23) 0.985
C(18) H(24) 0.963
C(19) H(25) 0.995
C(19) H(26) 1.052
C(19) H(27) 1.090
