#------------------------------------------------------------------------------
#$Date: 2017-08-16 05:30:43 +0300 (Wed, 16 Aug 2017) $
#$Revision: 199788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228909.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_7228909
loop_
_publ_author_name
'Feng, Yan Fang'
'Tang, Qi'
'Luo, Kai Liang'
'Wu, Ji Qing'
'Zhang, Zhong'
'Liang, Yuning'
'Liang, Fu Pei'
_publ_section_title
;
 Controllable assembly of Cu(II) coordination compounds based on a
 flexible zwitterionic benzimidazole-dicarboxylate ligand: Synthesis,
 structural diversity, reversible SCSC transformation and magnetic
 properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01215B
_journal_year                    2017
_chemical_formula_moiety         'C26 H28 Cl2 Cu N4 O8'
_chemical_formula_sum            'C26 H28 Cl2 Cu N4 O8'
_chemical_formula_weight         658.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-23 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.209(4)
_cell_angle_beta                 97.479(4)
_cell_angle_gamma                102.373(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1515(19)
_cell_length_b                   8.865(2)
_cell_length_c                   11.362(3)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.45
_cell_volume                     669.2(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  DIAMOND
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD II'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7788
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.7115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             339
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0322
_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)+(0.0447P)²+0.6191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2509
_reflns_number_total             2622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01215b2.cif
_cod_data_source_block           fyfcomplex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
C1 C 0.1016(3) 0.8290(2) 0.33089(17) 0.0245(4) Uani 1 1 d .
C2 C 0.0505(3) 0.7070(3) 0.3873(2) 0.0318(4) Uani 1 1 d .
H2 H -0.0234 0.6041 0.3427 0.038 Uiso 1 1 calc R
C3 C 0.1168(4) 0.7487(3) 0.5137(2) 0.0374(5) Uani 1 1 d .
H3A H 0.0884 0.6708 0.5552 0.045 Uiso 1 1 calc R
C4 C 0.2251(3) 0.9041(3) 0.5814(2) 0.0361(5) Uani 1 1 d .
H4 H 0.2643 0.9266 0.6666 0.043 Uiso 1 1 calc R
C5 C 0.2754(3) 1.0249(3) 0.52578(19) 0.0314(4) Uani 1 1 d .
H5 H 0.3477 1.1281 0.5708 0.038 Uiso 1 1 calc R
C6 C 0.2112(3) 0.9828(2) 0.39768(18) 0.0254(4) Uani 1 1 d .
C7 C 0.1452(3) 0.9763(3) 0.20106(19) 0.0292(4) Uani 1 1 d .
H7 H 0.1403 1.0075 0.1285 0.035 Uiso 1 1 calc R
C8 C -0.0521(3) 0.6944(2) 0.10182(18) 0.0284(4) Uani 1 1 d .
H8A H -0.0041 0.5999 0.1017 0.034 Uiso 1 1 calc R
H8B H -0.0357 0.7207 0.0252 0.034 Uiso 1 1 calc R
C9 C -0.2669(3) 0.6570(2) 0.1085(2) 0.0306(4) Uani 1 1 d .
H9A H -0.2808 0.6345 0.1867 0.037 Uiso 1 1 calc R
H9B H -0.3349 0.5602 0.0430 0.037 Uiso 1 1 calc R
C10 C -0.3654(3) 0.7904(2) 0.09718(18) 0.0271(4) Uani 1 1 d .
C11 C 0.3495(4) 1.2409(3) 0.3416(2) 0.0450(6) Uani 1 1 d .
H11A H 0.3534 1.2952 0.4275 0.054 Uiso 1 1 calc R
H11B H 0.4824 1.2433 0.3311 0.054 Uiso 1 1 calc R
C12 C 0.2660(4) 1.3276(3) 0.2622(3) 0.0498(7) Uani 1 1 d .
H12A H 0.1369 1.3319 0.2779 0.060 Uiso 1 1 calc R
H12B H 0.2514 1.2673 0.1764 0.060 Uiso 1 1 calc R
C13 C 0.3855(3) 1.4960(3) 0.2810(2) 0.0314(4) Uani 1 1 d .
Cl1 Cl -0.72480(10) 0.77797(8) -0.12870(6) 0.05051(18) Uani 1 1 d .
Cu1 Cu -0.5000 1.0000 0.0000 0.02737(12) Uani 1 2 d S
N1 N 0.0626(2) 0.8300(2) 0.20727(15) 0.0248(3) Uani 1 1 d .
N2 N 0.2361(2) 1.0724(2) 0.31270(16) 0.0291(4) Uani 1 1 d .
O1 O -0.4928(2) 0.81531(19) 0.15893(14) 0.0348(3) Uani 1 1 d .
O2 O -0.3146(2) 0.86901(19) 0.02194(15) 0.0368(4) Uani 1 1 d .
O3 O 0.3116(2) 1.55790(19) 0.19708(16) 0.0392(4) Uani 1 1 d .
H3 H 0.3834 1.6505 0.2034 0.059 Uiso 1 1 d R
O4 O 0.5322(3) 1.5621(2) 0.35674(16) 0.0514(5) 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'
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'
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'
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
C6 C1 C2 122.05(19) . .
C6 C1 N1 106.56(17) . .
C2 C1 N1 131.38(19) . .
C3 C2 C1 115.8(2) . .
C3 C2 H2 122.1 . .
C1 C2 H2 122.1 . .
C2 C3 C4 122.3(2) . .
C2 C3 H3A 118.9 . .
C4 C3 H3A 118.9 . .
C5 C4 C3 122.0(2) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 116.0(2) . .
C4 C5 H5 122.0 . .
C6 C5 H5 122.0 . .
C1 C6 C5 121.90(18) . .
C1 C6 N2 106.77(17) . .
C5 C6 N2 131.33(19) . .
N1 C7 N2 110.87(18) . .
N1 C7 H7 124.6 . .
N2 C7 H7 124.6 . .
N1 C8 C9 111.15(16) . .
N1 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 C10 114.82(17) . .
C8 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
C8 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.5 . .
O1 C10 O2 123.22(18) . .
O1 C10 C9 119.39(18) . .
O2 C10 C9 117.37(18) . .
C12 C11 N2 112.16(19) . .
C12 C11 H11A 109.2 . .
N2 C11 H11A 109.2 . .
C12 C11 H11B 109.2 . .
N2 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C11 C12 C13 114.2(2) . .
C11 C12 H12A 108.7 . .
C13 C12 H12A 108.7 . .
C11 C12 H12B 108.7 . .
C13 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
O4 C13 O3 124.7(2) . .
O4 C13 C12 125.3(2) . .
O3 C13 C12 109.9(2) . .
O2 Cu1 O2 180.0 2_475 .
O2 Cu1 Cl1 89.45(6) 2_475 .
O2 Cu1 Cl1 90.55(6) . .
O2 Cu1 Cl1 90.55(6) 2_475 2_475
O2 Cu1 Cl1 89.45(6) . 2_475
Cl1 Cu1 Cl1 180.00(3) . 2_475
C7 N1 C1 108.02(16) . .
C7 N1 C8 125.44(17) . .
C1 N1 C8 126.53(17) . .
C7 N2 C6 107.78(17) . .
C7 N2 C11 126.41(19) . .
C6 N2 C11 125.76(18) . .
C10 O2 Cu1 108.61(13) . .
C13 O3 H3 110.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.389(3) .
C1 C2 1.395(3) .
C1 N1 1.398(2) .
C2 C3 1.383(3) .
C2 H2 0.9300 .
C3 C4 1.399(3) .
C3 H3A 0.9300 .
C4 C5 1.379(3) .
C4 H4 0.9300 .
C5 C6 1.398(3) .
C5 H5 0.9300 .
C6 N2 1.398(3) .
C7 N1 1.328(3) .
C7 N2 1.332(3) .
C7 H7 0.9300 .
C8 N1 1.472(2) .
C8 C9 1.517(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.523(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O1 1.244(3) .
C10 O2 1.270(3) .
C11 C12 1.469(3) .
C11 N2 1.472(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.501(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O4 1.200(3) .
C13 O3 1.319(3) .
Cl1 Cu1 2.2839(7) .
Cu1 O2 1.9708(15) 2_475
Cu1 O2 1.9708(15) .
Cu1 Cl1 2.2839(7) 2_475
O3 H3 0.8505 .
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
O3 H3 O1 0.85 1.76 2.574(2) 159.6 1_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C6 C1 C2 C3 -0.3(3) .
N1 C1 C2 C3 179.3(2) .
C1 C2 C3 C4 1.2(3) .
C2 C3 C4 C5 -1.1(4) .
C3 C4 C5 C6 0.2(3) .
C2 C1 C6 C5 -0.6(3) .
N1 C1 C6 C5 179.67(18) .
C2 C1 C6 N2 179.50(18) .
N1 C1 C6 N2 -0.2(2) .
C4 C5 C6 C1 0.7(3) .
C4 C5 C6 N2 -179.5(2) .
N1 C8 C9 C10 64.5(2) .
C8 C9 C10 O1 -143.6(2) .
C8 C9 C10 O2 37.8(3) .
N2 C11 C12 C13 -175.2(2) .
C11 C12 C13 O4 -3.4(4) .
C11 C12 C13 O3 173.1(2) .
N2 C7 N1 C1 -0.1(2) .
N2 C7 N1 C8 179.06(17) .
C6 C1 N1 C7 0.2(2) .
C2 C1 N1 C7 -179.4(2) .
C6 C1 N1 C8 -178.99(17) .
C2 C1 N1 C8 1.4(3) .
C9 C8 N1 C7 -109.2(2) .
C9 C8 N1 C1 69.9(2) .
N1 C7 N2 C6 0.0(2) .
N1 C7 N2 C11 177.8(2) .
C1 C6 N2 C7 0.1(2) .
C5 C6 N2 C7 -179.7(2) .
C1 C6 N2 C11 -177.7(2) .
C5 C6 N2 C11 2.5(4) .
C12 C11 N2 C7 35.4(4) .
C12 C11 N2 C6 -147.3(2) .
O1 C10 O2 Cu1 -10.2(3) .
C9 C10 O2 Cu1 168.38(13) .
Cl1 Cu1 O2 C10 -77.51(14) .
Cl1 Cu1 O2 C10 102.49(14) 2_475
