#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322150.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_4322150
loop_
_publ_author_name
'Yoshiki Shii'
'Yuri Motoda'
'Toshihiro Matsuo'
'Fumiaki Kai'
'Toshio Nakashima'
'Jean-Pierre Tuchagues'
'Naohide Matsumoto'
_publ_contact_author
;
Naohide Matsumoto
 Department of Chemistry, Faculty of Science, Kumamoto University,
Kurokami 2-39-1, Kumamoto 860-8555, Japan
;
_publ_contact_author_email       'naohide@aster.sci.kumamoto-u.ac.jp '
_publ_contact_author_fax         +81-96-342-3390
_publ_contact_author_phone       ' +81-96-342-3390'
_publ_section_title
;
 Deprotonation-Induced Enantioselective Aggregation and
 Deprotonation-Induced Ligand Rearrangement of Copper(II) Complexes Yield
 1D Homochiral and Heterochiral Chains and a Cyclic Tetramer, Respectively
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3513
_journal_page_last               3522
_journal_paper_doi               10.1021/ic9813260
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C17 H26 Cl Cu N7 O4'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Tue Oct 21 11:35:11 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   16.245(6)
_cell_length_b                   21.12(1)
_cell_length_c                   12.868(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      10.03
_cell_volume                     4415(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.04228
_diffrn_orient_matrix_UB_12      -0.01760
_diffrn_orient_matrix_UB_13      0.04855
_diffrn_orient_matrix_UB_21      -0.02574
_diffrn_orient_matrix_UB_22      0.02373
_diffrn_orient_matrix_UB_23      0.05888
_diffrn_orient_matrix_UB_31      -0.03660
_diffrn_orient_matrix_UB_32      -0.03701
_diffrn_orient_matrix_UB_33      0.01467
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4357
_diffrn_reflns_theta_max         25.0084
_diffrn_standards_decay_%        0.78
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 11.483
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2040.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -0.32910
_refine_diff_density_min         0.32830
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.720
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         900
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.4360
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0290
_cod_data_source_file            ic9813260_1.cif
_cod_data_source_block           Cu(3_4)Me'
_cod_original_cell_volume        4414(2)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C17 H26 N7 O4 Cl Cu'
_cod_database_code               4322150
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
'1/2-x,1/2+y,   +z'
'   +x,1/2-y,1/2+z'
'1/2+x,   +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
Cu1 0.36266(9) 0.14922(8) 0.2531(2) 0.0558(5) Uij ? ?
Cl1 0.6808(5) -0.0441(5) 0.2771(6) 0.127(4) Uij ? ?
O1 0.702(2) 0.005(1) 0.318(3) 0.40(2) Uij ? ?
O2 0.6209(9) -0.0721(7) 0.336(1) 0.151(7) Uij ? ?
O3 0.745(1) -0.076(1) 0.284(2) 0.35(2) Uij ? ?
O4 0.661(1) -0.033(1) 0.185(2) 0.25(1) Uij ? ?
N1 0.2462(8) 0.1578(8) 0.3401(9) 0.048(5) Uij ? ?
N2 0.1449(8) 0.1719(7) 0.450(1) 0.062(5) Uij ? ?
N3 0.3713(10) 0.0717(6) 0.344(1) 0.053(5) Uij ? ?
N4 0.340(1) 0.0915(8) 0.130(1) 0.089(8) Uij ? ?
N5 0.3494(8) 0.2263(7) 0.165(1) 0.058(6) Uij ? ?
N6 0.5202(8) 0.2710(9) 0.430(1) 0.065(6) Uij ? ?
N7 0.4406(8) 0.2072(7) 0.333(1) 0.047(5) Uij ? ?
C1 0.1497(9) 0.2467(8) 0.301(1) 0.087(7) Uij ? ?
C2 0.182(1) 0.1917(8) 0.363(1) 0.055(7) Uij ? ?
C3 0.186(1) 0.1202(8) 0.487(1) 0.061(7) Uij ? ?
C4 0.246(1) 0.1108(9) 0.417(2) 0.054(8) Uij ? ?
C5 0.313(1) 0.0667(9) 0.413(1) 0.059(8) Uij ? ?
C6 0.435(1) 0.022(1) 0.339(2) 0.09(1) Uij ? ?
C7 0.447(1) -0.0057(9) 0.235(3) 0.12(1) Uij ? ?
C8 0.472(1) 0.043(1) 0.151(2) 0.11(1) Uij ? ?
C9 0.405(2) 0.072(1) 0.076(2) 0.14(1) Uij ? ?
C10 0.273(1) 0.119(1) 0.049(2) 0.11(1) Uij ? ?
C11 0.296(1) 0.178(1) 0.006(2) 0.13(1) Uij ? ?
C12 0.295(1) 0.234(1) 0.076(2) 0.095(9) Uij ? ?
C13 0.388(1) 0.2725(9) 0.201(2) 0.057(7) Uij ? ?
C14 0.439(1) 0.266(1) 0.292(2) 0.059(9) Uij ? ?
C15 0.487(1) 0.3064(8) 0.350(2) 0.068(8) Uij ? ?
C16 0.491(1) 0.2112(10) 0.416(2) 0.056(8) Uij ? ?
C17 0.515(1) 0.1583(10) 0.485(1) 0.079(8) Uij ? ?
H1 0.1333 0.2326 0.2343 0.0872 Uij ? ?
H2 0.1917 0.2777 0.2945 0.0872 Uij ? ?
H3 0.1037 0.2646 0.3361 0.0872 Uij ? ?
H4 0.0977 0.1907 0.4804 0.1012 Uij ? ?
H5 0.1749 0.0965 0.5480 0.0661 Uij ? ?
H6 0.3148 0.0329 0.4613 0.0590 Uij ? ?
H7 0.4211 -0.0104 0.3858 0.1013 Uij ? ?
H8 0.4863 0.0409 0.3594 0.1013 Uij ? ?
H9 0.4883 -0.0371 0.2391 0.1153 Uij ? ?
H10 0.3962 -0.0248 0.2145 0.1153 Uij ? ?
H11 0.5113 0.0229 0.1078 0.1075 Uij ? ?
H12 0.4965 0.0776 0.1861 0.1075 Uij ? ?
H13 0.3883 0.0406 0.0277 0.1552 Uij ? ?
H14 0.4283 0.1069 0.0401 0.1552 Uij ? ?
H15 0.3159 0.0543 0.1584 0.1084 Uij ? ?
H16 0.2665 0.0899 -0.0063 0.0993 Uij ? ?
H17 0.2221 0.1245 0.0841 0.0993 Uij ? ?
H18 0.2586 0.1873 -0.0496 0.1240 Uij ? ?
H19 0.3499 0.1743 -0.0212 0.1240 Uij ? ?
H20 0.3124 0.2697 0.0376 0.1151 Uij ? ?
H21 0.2407 0.2398 0.1002 0.1151 Uij ? ?
H22 0.3837 0.3124 0.1669 0.0704 Uij ? ?
H23 0.4951 0.3503 0.3370 0.0804 Uij ? ?
H24 0.4854 0.1213 0.4653 0.1175 Uij ? ?
H25 0.5721 0.1509 0.4788 0.1175 Uij ? ?
H26 0.5018 0.1688 0.5548 0.1071 Uij ? ?
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
C 0 136 0.003 0.002 'International Tables'
H 0 208 0.000 0.000 'International Tables'
N 0 56 0.006 0.003 'International Tables'
O 0 32 0.011 0.006 'International Tables'
Cl 0 8 0.148 0.159 'International Tables'
Cu 0 8 0.320 1.265 'International Tables'
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
N(1) Cu(1) N(3) 80.4(6) ? ? ? yes
N(1) Cu(1) N(4) 106.8(6) ? ? ? yes
N(1) Cu(1) N(5) 97.4(6) ? ? ? yes
N(1) Cu(1) N(7) 103.1(5) ? ? ? yes
N(3) Cu(1) N(4) 88.7(6) ? ? ? yes
N(3) Cu(1) N(5) 177.7(6) ? ? ? yes
N(3) Cu(1) N(7) 98.7(6) ? ? ? yes
N(4) Cu(1) N(5) 91.6(6) ? ? ? yes
N(4) Cu(1) N(7) 150.0(7) ? ? ? yes
N(5) Cu(1) N(7) 82.2(6) ? ? ? yes
O(1) Cl(1) O(2) 109(1) ? ? ? yes
O(1) Cl(1) O(3) 100(1) ? ? ? yes
O(1) Cl(1) O(4) 109(1) ? ? ? yes
O(2) Cl(1) O(3) 109(1) ? ? ? yes
O(2) Cl(1) O(4) 114(1) ? ? ? yes
O(3) Cl(1) O(4) 112(1) ? ? ? yes
Cu(1) N(1) C(2) 148(1) ? ? ? yes
Cu(1) N(1) C(4) 107(1) ? ? ? yes
C(2) N(1) C(4) 103(1) ? ? ? yes
C(2) N(2) C(3) 108(1) ? ? ? yes
Cu(1) N(3) C(5) 114(1) ? ? ? yes
Cu(1) N(3) C(6) 126(1) ? ? ? yes
C(5) N(3) C(6) 119(1) ? ? ? yes
Cu(1) N(4) C(9) 116(1) ? ? ? yes
Cu(1) N(4) C(10) 113(1) ? ? ? yes
C(9) N(4) C(10) 108(2) ? ? ? yes
Cu(1) N(5) C(12) 126(1) ? ? ? yes
Cu(1) N(5) C(13) 112(1) ? ? ? yes
C(12) N(5) C(13) 120(1) ? ? ? yes
C(15) N(6) C(16) 105(1) ? ? ? yes
Cu(1) N(7) C(14) 110(1) ? ? ? yes
Cu(1) N(7) C(16) 144(1) ? ? ? yes
C(14) N(7) C(16) 105(1) ? ? ? yes
N(1) C(2) N(2) 112(1) ? ? ? yes
N(1) C(2) C(1) 125(1) ? ? ? yes
N(2) C(2) C(1) 121(1) ? ? ? yes
N(2) C(3) C(4) 103(1) ? ? ? yes
N(1) C(4) C(3) 111(1) ? ? ? yes
N(1) C(4) C(5) 115(1) ? ? ? yes
C(3) C(4) C(5) 132(2) ? ? ? yes
N(3) C(5) C(4) 121(1) ? ? ? yes
N(3) C(6) C(7) 114(2) ? ? ? yes
C(6) C(7) C(8) 113(2) ? ? ? yes
C(7) C(8) C(9) 120(2) ? ? ? yes
N(4) C(9) C(8) 110(2) ? ? ? yes
N(4) C(10) C(11) 113(2) ? ? ? yes
C(10) C(11) C(12) 117(2) ? ? ? yes
N(5) C(12) C(11) 113(1) ? ? ? yes
N(5) C(13) C(14) 121(2) ? ? ? yes
N(7) C(14) C(13) 114(2) ? ? ? yes
N(7) C(14) C(15) 110(2) ? ? ? yes
C(13) C(14) C(15) 135(2) ? ? ? yes
N(6) C(15) C(14) 106(1) ? ? ? yes
N(6) C(16) N(7) 111(1) ? ? ? yes
N(6) C(16) C(17) 122(1) ? ? ? yes
N(7) C(16) C(17) 125(1) ? ? ? yes
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
Cu(1) N(1) 2.21(1) ? ? yes
Cu(1) N(3) 2.01(1) ? ? yes
Cu(1) N(4) 2.03(2) ? ? yes
Cu(1) N(5) 2.00(1) ? ? yes
Cu(1) N(7) 2.04(1) ? ? yes
Cl(1) O(1) 1.21(2) ? ? yes
Cl(1) O(2) 1.37(1) ? ? yes
Cl(1) O(3) 1.24(2) ? ? yes
Cl(1) O(4) 1.24(2) ? ? yes
N(1) C(2) 1.30(2) ? ? yes
N(1) C(4) 1.41(2) ? ? yes
N(2) C(2) 1.33(2) ? ? yes
N(2) C(3) 1.37(2) ? ? yes
N(3) C(5) 1.30(2) ? ? yes
N(3) C(6) 1.47(2) ? ? yes
N(4) C(9) 1.33(2) ? ? yes
N(4) C(10) 1.62(3) ? ? yes
N(5) C(12) 1.45(2) ? ? yes
N(5) C(13) 1.25(2) ? ? yes
N(6) C(15) 1.39(2) ? ? yes
N(6) C(16) 1.36(2) ? ? yes
N(7) C(14) 1.35(2) ? ? yes
N(7) C(16) 1.35(2) ? ? yes
C(1) C(2) 1.50(2) ? ? yes
C(3) C(4) 1.34(2) ? ? yes
C(4) C(5) 1.43(2) ? ? yes
C(6) C(7) 1.47(3) ? ? yes
C(7) C(8) 1.55(3) ? ? yes
C(8) C(9) 1.57(3) ? ? yes
C(10) C(11) 1.41(3) ? ? yes
C(11) C(12) 1.47(3) ? ? yes
C(13) C(14) 1.45(2) ? ? yes
C(14) C(15) 1.36(2) ? ? yes
C(16) C(17) 1.47(2) ? ? yes
