#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:00:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347134.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_4347134
loop_
_publ_author_name
'Zhang, Xiaoying'
'Li, Bo'
'Zhang, Jingping'
_publ_section_title
;
 An Efficient Strategy for Self-Assembly of DNA-Mimic Homochiral 1D
 Helical Cu(II) Chain from Achiral Flexible Ligand by Spontaneous
 Resolution.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3378
_journal_page_last               3383
_journal_paper_doi               10.1021/acs.inorgchem.5b02785
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C10 H7 Cu N7 O'
_chemical_formula_weight         304.77
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.768(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6206(4)
_cell_length_b                   11.6550(5)
_cell_length_c                   9.0890(3)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.32
_cell_volume                     1230.89(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0339
_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)+(0.0302P)²+0.4147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                1808
_reflns_number_total             2167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02785_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.26959(3) 0.43564(3) 0.11828(3) 0.03605(15) Uani 1 1 d .
C1 C 0.3362(3) 0.4488(3) -0.1993(3) 0.0500(8) Uani 1 1 d .
H1 H 0.3917 0.3938 -0.1769 0.060 Uiso 1 1 calc R
C2 C 0.3270(3) 0.4885(3) -0.3407(3) 0.0597(9) Uani 1 1 d .
H2 H 0.3771 0.4625 -0.4124 0.072 Uiso 1 1 calc R
C3 C 0.2437(3) 0.5665(3) -0.3751(3) 0.0564(9) Uani 1 1 d .
H3 H 0.2350 0.5928 -0.4712 0.068 Uiso 1 1 calc R
C4 C 0.1727(3) 0.6061(3) -0.2672(3) 0.0490(8) Uani 1 1 d .
H4 H 0.1155 0.6595 -0.2888 0.059 Uiso 1 1 calc R
C5 C 0.1877(2) 0.5652(2) -0.1260(3) 0.0347(6) Uani 1 1 d .
C6 C 0.1178(3) 0.6067(3) 0.0000(3) 0.0440(7) Uani 1 1 d .
H6A H 0.1499 0.6774 0.0390 0.053 Uiso 1 1 calc R
H6B H 0.0392 0.6214 -0.0324 0.053 Uiso 1 1 calc R
C7 C 0.3845(3) 0.6613(3) 0.2939(4) 0.0471(8) Uani 1 1 d .
C8 C 0.4884(3) 0.2901(3) 0.1101(3) 0.0485(8) Uani 1 1 d .
C9 C 0.1745(3) 0.3304(3) 0.4015(3) 0.0403(7) Uani 1 1 d .
C10 C 0.0514(3) 0.3335(3) 0.5919(3) 0.0516(8) Uani 1 1 d .
N1 N 0.26782(19) 0.4866(2) -0.0921(2) 0.0347(5) Uani 1 1 d .
N2 N 0.3496(2) 0.5923(3) 0.2188(3) 0.0594(8) Uani 1 1 d .
N3 N 0.4138(3) 0.7386(3) 0.3908(4) 0.0916(12) Uani 1 1 d .
N4 N 0.4057(2) 0.3401(3) 0.0990(3) 0.0544(7) Uani 1 1 d .
N5 N 0.2226(2) 0.3659(2) 0.3036(3) 0.0505(7) Uani 1 1 d .
N6 N 0.1274(3) 0.2796(2) 0.5132(3) 0.0593(8) Uani 1 1 d .
N7 N -0.0182(3) 0.3697(3) 0.6667(3) 0.0727(9) Uani 1 1 d .
O1 O 0.11976(17) 0.51962(18) 0.1103(2) 0.0404(5) Uani 1 1 d D
H7 H 0.098(3) 0.549(3) 0.190(2) 0.061 Uiso 1 1 d 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
N4 Cu1 N5 94.38(11) . .
N4 Cu1 O1 170.75(10) . .
N5 Cu1 O1 88.94(10) . .
N4 Cu1 N1 94.70(10) . .
N5 Cu1 N1 161.23(11) . .
O1 Cu1 N1 79.76(8) . .
N4 Cu1 N2 99.80(12) . .
N5 Cu1 N2 96.14(11) . .
O1 Cu1 N2 88.40(10) . .
N1 Cu1 N2 98.45(10) . .
N1 C1 C2 122.2(3) . .
C3 C2 C1 119.1(3) . .
C2 C3 C4 119.6(3) . .
C3 C4 C5 118.8(3) . .
N1 C5 C4 122.0(3) . .
N1 C5 C6 115.4(2) . .
C4 C5 C6 122.6(3) . .
O1 C6 C5 107.7(2) . .
N2 C7 N3 172.9(4) . .
N4 C8 N3 173.5(3) . 2_645
N5 C9 N6 173.3(3) . .
N7 C10 N6 172.8(4) . .
C1 N1 C5 118.3(2) . .
C1 N1 Cu1 126.8(2) . .
C5 N1 Cu1 114.87(18) . .
C7 N2 Cu1 166.8(3) . .
C8 N3 C7 122.9(3) 2_655 .
C8 N4 Cu1 169.0(3) . .
C9 N5 Cu1 166.8(3) . .
C9 N6 C10 120.2(3) . .
C6 O1 Cu1 112.34(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.945(3) .
Cu1 N5 1.955(2) .
Cu1 O1 1.998(2) .
Cu1 N1 2.002(2) .
Cu1 N2 2.239(3) .
C1 N1 1.340(4) .
C1 C2 1.369(4) .
C2 C3 1.362(5) .
C3 C4 1.370(4) .
C4 C5 1.378(4) .
C5 N1 1.340(4) .
C5 C6 1.493(4) .
C6 O1 1.427(4) .
C7 N2 1.126(4) .
C7 N3 1.302(4) .
C8 N4 1.127(4) .
C8 N3 1.285(4) 2_645
C9 N5 1.135(4) .
C9 N6 1.303(4) .
C10 N7 1.144(4) .
C10 N6 1.306(4) .
N3 C8 1.285(4) 2_655
