#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:05:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179556 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502509.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_4502509
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Leelasubcharoen, Somying'
'Chen, Xin'
'Koh, Lip Lin'
'Zuo, Jing-Lin'
'Hor, T. S. Andy'
_publ_section_title
;
 Crystallographic Elucidation of Chiral and Helical Cu(II) Polymers
 Assembled from a Heterodifunctional 1,2,3-Triazole Ligand†
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1715
_journal_paper_doi               10.1021/cg901327m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C15 H15 Cl2 Cu N7 O2'
_chemical_formula_weight         459.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 98.6460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2227(7)
_cell_length_b                   7.6442(3)
_cell_length_c                   14.5166(6)
_cell_measurement_reflns_used    8827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.54
_cell_volume                     1779.74(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12124
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+1.4384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                3891
_reflns_number_total             4067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901327m_si_001.cif
_cod_data_source_block           9261a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4502509
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 0.201765(11) 0.52960(3) 0.731332(13) 0.01231(7) Uani 1 1 d .
Cl1 Cl 0.12412(3) 0.28539(6) 0.73719(3) 0.02225(10) Uani 1 1 d .
Cl2 Cl 0.21515(2) 0.80774(5) 0.79629(3) 0.01720(9) Uani 1 1 d .
O1 O 0.54398(7) 0.68345(15) 0.58758(8) 0.0153(2) Uani 1 1 d .
N1 N 0.11919(8) 0.62002(18) 0.62308(9) 0.0137(3) Uani 1 1 d .
N2 N 0.27766(8) 0.55997(18) 0.55027(9) 0.0118(3) Uani 1 1 d .
N3 N 0.29946(8) 0.56417(19) 0.64339(9) 0.0138(3) Uani 1 1 d .
N4 N 0.37098(8) 0.64584(19) 0.66209(9) 0.0147(3) Uani 1 1 d .
N5 N 0.61470(8) 0.78423(18) 0.59394(10) 0.0142(3) Uani 1 1 d .
N6 N 0.65001(8) 0.84001(19) 0.67782(9) 0.0151(3) Uani 1 1 d .
N7 N 0.71574(8) 0.93074(18) 0.66444(9) 0.0136(3) Uani 1 1 d .
C1 C 0.05360(10) 0.7117(2) 0.64409(12) 0.0170(3) Uani 1 1 d .
H1 H 0.0485 0.7295 0.7077 0.020 Uiso 1 1 calc R
C2 C -0.00653(10) 0.7810(2) 0.57621(13) 0.0192(3) Uani 1 1 d .
H2 H -0.0518 0.8460 0.5932 0.023 Uiso 1 1 calc R
C3 C -0.00004(10) 0.7547(2) 0.48342(12) 0.0178(3) Uani 1 1 d .
H3 H -0.0404 0.8020 0.4358 0.021 Uiso 1 1 calc R
C4 C 0.06665(10) 0.6577(2) 0.46107(11) 0.0155(3) Uani 1 1 d .
H4 H 0.0722 0.6362 0.3978 0.019 Uiso 1 1 calc R
C5 C 0.12519(9) 0.5926(2) 0.53265(11) 0.0125(3) Uani 1 1 d .
C6 C 0.19712(10) 0.4824(2) 0.51109(11) 0.0135(3) Uani 1 1 d .
H6A H 0.1928 0.3636 0.5372 0.016 Uiso 1 1 calc R
H6B H 0.1940 0.4712 0.4427 0.016 Uiso 1 1 calc R
C7 C 0.33585(10) 0.6380(2) 0.50771(11) 0.0137(3) Uani 1 1 d .
H7 H 0.3359 0.6524 0.4427 0.016 Uiso 1 1 calc R
C8 C 0.39540(10) 0.6924(2) 0.57965(11) 0.0141(3) Uani 1 1 d .
C9 C 0.47098(10) 0.7998(2) 0.57594(12) 0.0164(3) Uani 1 1 d .
H9A H 0.4663 0.8613 0.5154 0.020 Uiso 1 1 calc R
H9B H 0.4769 0.8885 0.6262 0.020 Uiso 1 1 calc R
C10 C 0.65519(9) 0.8396(2) 0.52329(11) 0.0129(3) Uani 1 1 d .
C11 C 0.72243(9) 0.9329(2) 0.57098(11) 0.0125(3) Uani 1 1 d .
C12 C 0.78277(10) 1.0079(2) 0.52312(12) 0.0144(3) Uani 1 1 d .
H12 H 0.8296 1.0691 0.5549 0.017 Uiso 1 1 calc R
C13 C 0.77058(11) 0.9881(2) 0.42770(12) 0.0158(3) Uani 1 1 d .
H13 H 0.8102 1.0364 0.3928 0.019 Uiso 1 1 calc R
C14 C 0.70041(11) 0.8974(2) 0.38004(12) 0.0171(3) Uani 1 1 d .
H14 H 0.6939 0.8895 0.3140 0.020 Uiso 1 1 calc R
C15 C 0.64150(10) 0.8203(2) 0.42610(11) 0.0158(3) Uani 1 1 d .
H15 H 0.5949 0.7584 0.3943 0.019 Uiso 1 1 calc R
O1W O 0.44756(9) 0.7763(2) 0.84629(10) 0.0323(3) Uani 1 1 d D
H1WA H 0.4208(17) 0.741(4) 0.7959(15) 0.048 Uiso 1 1 d D
H1WB H 0.4430(19) 0.884(2) 0.840(2) 0.048 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'
Cl Cl 0.1484 0.1585 '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
N7 Cu1 N1 177.58(6) 2_646 .
N7 Cu1 N3 91.48(5) 2_646 .
N1 Cu1 N3 87.65(5) . .
N7 Cu1 Cl1 88.45(4) 2_646 .
N1 Cu1 Cl1 90.21(4) . .
N3 Cu1 Cl1 125.19(4) . .
N7 Cu1 Cl2 91.58(4) 2_646 .
N1 Cu1 Cl2 90.75(4) . .
N3 Cu1 Cl2 95.41(4) . .
Cl1 Cu1 Cl2 139.391(18) . .
N5 O1 C9 108.59(11) . .
C1 N1 C5 118.48(14) . .
C1 N1 Cu1 117.03(11) . .
C5 N1 Cu1 124.48(11) . .
C7 N2 N3 110.78(13) . .
C7 N2 C6 130.31(14) . .
N3 N2 C6 118.87(13) . .
N4 N3 N2 108.09(12) . .
N4 N3 Cu1 129.16(10) . .
N2 N3 Cu1 118.53(10) . .
N3 N4 C8 107.93(13) . .
N6 N5 C10 113.39(13) . .
N6 N5 O1 118.68(13) . .
C10 N5 O1 127.92(13) . .
N7 N6 N5 106.31(12) . .
N6 N7 C11 109.79(13) . .
N6 N7 Cu1 123.48(11) . 2_656
C11 N7 Cu1 126.49(11) . 2_656
N1 C1 C2 122.30(16) . .
C3 C2 C1 119.33(16) . .
C2 C3 C4 118.78(15) . .
C3 C4 C5 119.01(15) . .
N1 C5 C4 122.09(15) . .
N1 C5 C6 117.40(14) . .
C4 C5 C6 120.48(14) . .
N2 C6 C5 111.37(13) . .
N2 C7 C8 104.30(14) . .
N4 C8 C7 108.90(14) . .
N4 C8 C9 121.82(15) . .
C7 C8 C9 129.01(15) . .
O1 C9 C8 108.48(13) . .
N5 C10 C11 102.36(14) . .
N5 C10 C15 134.53(15) . .
C11 C10 C15 123.11(15) . .
N7 C11 C10 108.11(14) . .
N7 C11 C12 130.98(15) . .
C10 C11 C12 120.90(15) . .
C13 C12 C11 116.54(15) . .
C12 C13 C14 121.79(15) . .
C15 C14 C13 122.38(15) . .
C14 C15 C10 115.23(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 2.0106(13) 2_646
Cu1 N1 2.0270(13) .
Cu1 N3 2.1954(14) .
Cu1 Cl1 2.2607(5) .
Cu1 Cl2 2.3227(4) .
O1 N5 1.3735(17) .
O1 C9 1.4702(19) .
N1 C1 1.347(2) .
N1 C5 1.347(2) .
N2 C7 1.343(2) .
N2 N3 1.3454(18) .
N2 C6 1.4694(19) .
N3 N4 1.3095(19) .
N4 C8 1.363(2) .
N5 N6 1.3352(19) .
N5 C10 1.366(2) .
N6 N7 1.3108(19) .
N7 C11 1.377(2) .
N7 Cu1 2.0105(13) 2_656
C1 C2 1.383(2) .
C2 C3 1.381(3) .
C3 C4 1.390(2) .
C4 C5 1.390(2) .
C5 C6 1.510(2) .
C7 C8 1.376(2) .
C8 C9 1.483(2) .
C10 C11 1.397(2) .
C10 C15 1.403(2) .
C11 C12 1.405(2) .
C12 C13 1.378(2) .
C13 C14 1.421(2) .
C14 C15 1.378(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O1 0.832(17) 2.51(2) 3.254(2) 149(3) 2_656
O1W H1WA N4 0.838(17) 2.117(18) 2.948(2) 171(3) .
