#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200511.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_7200511
loop_
_publ_author_name
'Wu, Shu-Pao'
'Lee, Chih-Hao'
_publ_section_title
;
 Infinite chiral single-helical structures formed by the self-assembly
 of Cu(ii)-N-(2-pyridylmethyl)-aspartate complexes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              219
_journal_paper_doi               10.1039/b817157m
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_sum            'C10 H20 Cu N2 O9'
_chemical_formula_weight         375.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.5157(3)
_cell_length_b                   10.8984(3)
_cell_length_c                   17.6615(6)
_cell_measurement_reflns_used    2770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1639.12(9)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2000)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8932
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.95032
_exptl_absorpt_correction_T_min  0.76418
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Tabullar
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.425
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.083(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                3075
_reflns_number_total             4071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817157m.txt
_cod_data_source_block           L-pasp
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7200511
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'
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
Cu1 Cu 0.39330(6) 0.22959(5) 0.24939(3) 0.0327(2) Uani 1 1 d . . .
O1 O 0.5732(4) 0.1856(3) 0.31630(19) 0.0410(8) Uani 1 1 d . . .
O2 O 0.6254(5) 0.0815(4) 0.4210(2) 0.0515(10) Uani 1 1 d . . .
O3 O 0.4978(4) -0.1360(3) 0.2986(2) 0.0414(8) Uani 1 1 d . . .
O4 O 0.4453(5) -0.2660(4) 0.3926(2) 0.0585(11) Uani 1 1 d . . .
OW1 O 0.2866(5) 0.3587(4) 0.3370(2) 0.0593(11) Uani 1 1 d . . .
HW1A H 0.1808 0.3890 0.3308 0.071 Uiso 1 1 d . . .
HW1B H 0.3483 0.3874 0.3792 0.071 Uiso 1 1 d . . .
OW2 O -0.0563(6) 0.1073(5) 0.4525(3) 0.0736(14) Uani 1 1 d . . .
HW2A H -0.1215 0.1296 0.4100 0.088 Uiso 1 1 d . . .
HW2B H -0.1062 0.0841 0.4995 0.088 Uiso 1 1 d . . .
OW3 O 0.5326(5) 0.1635(5) 0.5654(2) 0.0622(12) Uani 1 1 d . . .
HW3A H 0.4371 0.2092 0.5718 0.075 Uiso 1 1 d . . .
HW3B H 0.5936 0.1416 0.6096 0.075 Uiso 1 1 d . . .
OW4 O 0.2307(5) -0.1127(4) 0.1624(3) 0.0596(12) Uani 1 1 d . . .
HW4A H 0.1457 -0.0822 0.1316 0.072 Uiso 1 1 d . . .
HW4B H 0.2503 -0.1998 0.1640 0.072 Uiso 1 1 d . . .
OW5 O 0.5197(6) -0.5043(3) 0.4083(3) 0.0645(13) Uani 1 1 d . . .
HW5A H 0.5784 -0.5437 0.3694 0.077 Uiso 1 1 d . . .
HW5B H 0.4908 -0.5462 0.4535 0.077 Uiso 1 1 d . . .
N1 N 0.1979(5) 0.2242(4) 0.1865(2) 0.0386(9) Uani 1 1 d . . .
N2 N 0.3019(5) 0.0786(3) 0.2930(2) 0.0319(8) Uani 1 1 d . . .
H2B H 0.3367 0.0137 0.2652 0.038 Uiso 1 1 calc R . .
C1 C 0.1717(7) 0.2874(6) 0.1229(3) 0.0538(14) Uani 1 1 d . . .
H1A H 0.2429 0.3469 0.1072 0.065 Uiso 1 1 calc R . .
C2 C 0.0392(8) 0.2643(7) 0.0803(4) 0.0658(19) Uani 1 1 d . . .
H2A H 0.0232 0.3052 0.0348 0.079 Uiso 1 1 calc R . .
C3 C -0.0714(8) 0.1785(7) 0.1064(4) 0.0687(19) Uani 1 1 d . . .
H3A H -0.1605 0.1610 0.0779 0.082 Uiso 1 1 calc R . .
C4 C -0.0464(7) 0.1210(6) 0.1745(4) 0.0561(15) Uani 1 1 d . . .
H4A H -0.1209 0.0675 0.1944 0.067 Uiso 1 1 calc R . .
C5 C 0.0900(6) 0.1440(5) 0.2123(3) 0.0395(11) Uani 1 1 d . . .
C6 C 0.1296(6) 0.0847(5) 0.2853(3) 0.0440(12) Uani 1 1 d . . .
H6A H 0.0854 0.1316 0.3269 0.053 Uiso 1 1 calc R . .
H6B H 0.0856 0.0026 0.2869 0.053 Uiso 1 1 calc R . .
C7 C 0.3672(6) 0.0672(4) 0.3702(3) 0.0348(11) Uani 1 1 d . . .
H7A H 0.3078 0.1238 0.4024 0.042 Uiso 1 1 calc R . .
C8 C 0.5362(6) 0.1123(4) 0.3695(3) 0.0369(11) Uani 1 1 d . . .
C9 C 0.3476(7) -0.0595(4) 0.4039(3) 0.0401(12) Uani 1 1 d . . .
H9A H 0.2369 -0.0802 0.4038 0.048 Uiso 1 1 calc R . .
H9B H 0.3823 -0.0574 0.4562 0.048 Uiso 1 1 calc R . .
C10 C 0.4382(6) -0.1616(5) 0.3623(3) 0.0377(11) 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'
Cu Cu 0.3201 1.2651 '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
O3 Cu1 N2 172.89(16) 3_655 . ?
O3 Cu1 O1 94.24(15) 3_655 . ?
N2 Cu1 O1 82.60(15) . . ?
O3 Cu1 N1 100.25(16) 3_655 . ?
N2 Cu1 N1 82.21(16) . . ?
O1 Cu1 N1 163.92(17) . . ?
O3 Cu1 OW1 91.19(16) 3_655 . ?
N2 Cu1 OW1 95.33(16) . . ?
O1 Cu1 OW1 93.01(17) . . ?
N1 Cu1 OW1 93.61(16) . . ?
C8 O1 Cu1 113.5(3) . . ?
C10 O3 Cu1 114.6(3) . 3_645 ?
Cu1 OW1 HW1A 120.4 . . ?
Cu1 OW1 HW1B 120.5 . . ?
HW1A OW1 HW1B 119.0 . . ?
HW2A OW2 HW2B 118.8 . . ?
HW3A OW3 HW3B 119.2 . . ?
HW4A OW4 HW4B 119.1 . . ?
HW5A OW5 HW5B 121.6 . . ?
C1 N1 C5 120.3(5) . . ?
C1 N1 Cu1 126.2(4) . . ?
C5 N1 Cu1 113.5(3) . . ?
C6 N2 C7 117.5(4) . . ?
C6 N2 Cu1 108.6(3) . . ?
C7 N2 Cu1 106.3(3) . . ?
C6 N2 H2B 108.0 . . ?
C7 N2 H2B 108.0 . . ?
Cu1 N2 H2B 108.0 . . ?
N1 C1 C2 120.1(6) . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C1 C2 C3 119.4(6) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 122.7(5) . . ?
N2 C6 C5 109.0(4) . . ?
N2 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C9 113.4(4) . . ?
N2 C7 C8 108.7(4) . . ?
C9 C7 C8 113.7(4) . . ?
N2 C7 H7A 106.8 . . ?
C9 C7 H7A 106.8 . . ?
C8 C7 H7A 106.8 . . ?
O2 C8 O1 124.3(5) . . ?
O2 C8 C7 119.3(5) . . ?
O1 C8 C7 116.3(4) . . ?
C7 C9 C10 114.6(4) . . ?
C7 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C7 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
O4 C10 O3 123.9(5) . . ?
O4 C10 C9 118.3(4) . . ?
O3 C10 C9 117.7(4) . . ?
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
Cu1 O3 1.930(3) 3_655 ?
Cu1 N2 1.977(4) . ?
Cu1 O1 1.994(3) . ?
Cu1 N1 2.001(4) . ?
Cu1 OW1 2.280(4) . ?
O1 C8 1.272(6) . ?
O2 C8 1.232(6) . ?
O3 C10 1.265(6) . ?
O3 Cu1 1.930(3) 3_645 ?
O4 C10 1.259(6) . ?
OW1 HW1A 0.9655 . ?
OW1 HW1B 0.9646 . ?
OW2 HW2A 0.9652 . ?
OW2 HW2B 0.9660 . ?
OW3 HW3A 0.9603 . ?
OW3 HW3B 0.9673 . ?
OW4 HW4A 0.9648 . ?
OW4 HW4B 0.9643 . ?
OW5 HW5A 0.9515 . ?
OW5 HW5B 0.9529 . ?
N1 C1 1.337(7) . ?
N1 C5 1.348(6) . ?
N2 C6 1.476(6) . ?
N2 C7 1.478(6) . ?
N2 H2B 0.9100 . ?
C1 C2 1.378(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.405(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.363(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.481(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.513(6) . ?
C7 C8 1.521(7) . ?
C7 H7A 0.9800 . ?
C9 C10 1.540(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
