#------------------------------------------------------------------------------
#$Date: 2017-08-16 05:30:43 +0300 (Wed, 16 Aug 2017) $
#$Revision: 199788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228908.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_7228908
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 H30 Cu2 N4 O10, 2(N O3), 5(H2 O)'
_chemical_formula_sum            'C26 H40 Cu2 N6 O21'
_chemical_formula_weight         899.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           84
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7389(3)
_cell_length_b                   11.7389(3)
_cell_length_c                   13.3140(6)
_cell_measurement_reflns_used    1027
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4685
_cell_measurement_theta_min      2.8860
_cell_volume                     1834.69(11)
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3609
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0615
_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)+(0.0900P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                1403
_reflns_number_total             1893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01215b2.cif
_cod_data_source_block           fyfcomplex9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               7228908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -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
C1 C 0.4039(4) 0.2127(4) 0.4475(4) 0.0422(12) Uani 1 1 d .
C2 C 0.4965(5) 0.1769(5) 0.3935(5) 0.0583(16) Uani 1 1 d .
H2 H 0.4964 0.1761 0.3236 0.059(19) Uiso 1 1 calc R
C3 C 0.5889(5) 0.1423(6) 0.4479(5) 0.072(2) Uani 1 1 d .
H3 H 0.6539 0.1181 0.4140 0.08(2) Uiso 1 1 calc R
C4 C 0.2382(6) 0.2773(6) 0.5000 0.0411(17) Uani 1 2 d S
H4 H 0.1646 0.3067 0.5000 0.04(2) Uiso 1 2 calc SR
C5 C 0.2498(5) 0.2484(5) 0.3162(4) 0.0476(14) Uani 1 1 d .
H5A H 0.3054 0.2764 0.2683 0.066(19) Uiso 1 1 calc R
H5B H 0.1822 0.2955 0.3115 0.08(2) Uiso 1 1 calc R
C6 C 0.2197(5) 0.1237(5) 0.2925(4) 0.0474(13) Uani 1 1 d .
H6A H 0.1873 0.1193 0.2256 0.071(19) Uiso 1 1 calc R
H6B H 0.2888 0.0784 0.2932 0.09(2) Uiso 1 1 calc R
C7 C 0.1357(4) 0.0745(5) 0.3675(4) 0.0401(12) Uani 1 1 d .
Cu1 Cu 0.05620(7) -0.09651(7) 0.5000 0.0341(3) Uani 1 2 d S
N1 N 0.2966(4) 0.2540(4) 0.4182(3) 0.0411(10) Uani 1 1 d .
N2 N 0.4826(11) 0.0273(13) 0.1375(11) 0.094(5) Uani 0.50 1 d PDU
O1 O 0.1524(3) -0.0255(3) 0.3963(3) 0.0452(9) Uani 1 1 d .
O2 O 0.0554(3) 0.1385(3) 0.3960(3) 0.0437(9) Uani 1 1 d .
O3 O 0.1320(6) -0.2632(5) 0.5000 0.077(2) Uani 1 2 d S
H3A H 0.1741 -0.2759 0.4493 0.29(9) Uiso 1 1 d R
O4 O 0.5828(10) 0.0365(11) 0.1303(11) 0.229(5) Uani 1 1 d DU
O5 O 0.4484(14) 0.1239(13) 0.1361(12) 0.130(5) Uani 0.50 1 d PDU
O6 O 0.5470(16) 0.6950(18) 0.1070(13) 0.366(10) Uani 1 1 d U
H6C H 0.5306 0.6990 0.1691 0.548 Uiso 1 1 d R
H6D H 0.6194 0.6949 0.1046 0.548 Uiso 1 1 d R
O7 O 0.5000 0.5000 0.2500 0.342(13) Uani 1 4 d SU
H7C H 0.5650 0.5318 0.2473 0.513 Uiso 0.25 1 d PR
H7D H 0.4586 0.5373 0.2092 0.513 Uiso 0.25 1 d PR
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'
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
C2 C1 C1 121.7(3) . 7_556
C2 C1 N1 132.2(5) . .
C1 C1 N1 106.1(3) 7_556 .
C3 C2 C1 116.3(6) . .
C3 C2 H2 121.9 . .
C1 C2 H2 121.9 . .
C2 C3 C3 122.0(4) . 7_556
C2 C3 H3 119.0 . .
C3 C3 H3 119.0 7_556 .
N1 C4 N1 111.7(6) . 7_556
N1 C4 H4 124.1 . .
N1 C4 H4 124.1 7_556 .
N1 C5 C6 108.6(4) . .
N1 C5 H5A 110.0 . .
C6 C5 H5A 110.0 . .
N1 C5 H5B 110.0 . .
C6 C5 H5B 110.0 . .
H5A C5 H5B 108.4 . .
C7 C6 C5 112.1(5) . .
C7 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
C7 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O1 C7 O2 125.6(5) . .
O1 C7 C6 117.2(5) . .
O2 C7 C6 117.2(5) . .
O1 Cu1 O1 89.1(2) 7_556 .
O1 Cu1 O2 168.76(16) 7_556 3
O1 Cu1 O2 89.69(15) . 3
O1 Cu1 O2 89.69(15) 7_556 5_556
O1 Cu1 O2 168.76(16) . 5_556
O2 Cu1 O2 89.3(2) 3 5_556
O1 Cu1 O3 98.50(18) 7_556 .
O1 Cu1 O3 98.50(18) . .
O2 Cu1 O3 92.73(18) 3 .
O2 Cu1 O3 92.73(18) 5_556 .
O1 Cu1 Cu1 85.57(11) 7_556 5_556
O1 Cu1 Cu1 85.57(11) . 5_556
O2 Cu1 Cu1 83.19(11) 3 5_556
O2 Cu1 Cu1 83.19(11) 5_556 5_556
O3 Cu1 Cu1 174.2(2) . 5_556
C4 N1 C1 108.0(5) . .
C4 N1 C5 125.5(5) . .
C1 N1 C5 125.3(5) . .
N2 N2 O4 78(2) 3_655 3_655
N2 N2 O4 62.8(17) 3_655 .
O4 N2 O4 139.8(17) 3_655 .
N2 N2 O5 167(3) 3_655 .
O4 N2 O5 114.6(18) 3_655 .
O4 N2 O5 104.1(15) . .
C7 O1 Cu1 121.5(3) . .
C7 O2 Cu1 124.0(3) . 5_556
Cu1 O3 H3A 113.7 . .
H6C O6 H6D 105.2 . .
H7C O7 H7D 105.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.370(7) .
C1 C1 1.399(10) 7_556
C1 N1 1.404(6) .
C2 C3 1.367(9) .
C2 H2 0.9300 .
C3 C3 1.388(14) 7_556
C3 H3 0.9300 .
C4 N1 1.316(6) .
C4 N1 1.316(6) 7_556
C4 H4 0.9300 .
C5 N1 1.466(7) .
C5 C6 1.538(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.517(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O1 1.251(6) .
C7 O2 1.264(6) .
Cu1 O1 1.969(4) 7_556
Cu1 O1 1.969(4) .
Cu1 O2 1.969(3) 3
Cu1 O2 1.969(3) 5_556
Cu1 O3 2.149(6) .
Cu1 Cu1 2.6221(16) 5_556
N2 N2 0.76(3) 3_655
N2 O4 1.076(17) 3_655
N2 O4 1.184(10) .
N2 O5 1.203(10) .
O2 Cu1 1.969(3) 5_556
O3 H3A 0.8501 .
O4 N2 1.076(17) 3_655
O6 H6C 0.8502 .
O6 H6D 0.8504 .
O7 H7C 0.8500 .
O7 H7D 0.8503 .
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 H3A O5 0.85 2.40 2.833(16) 112.5 6_556
O6 H6C O7 0.85 2.60 3.03(2) 112.6 .
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
_geom_torsion_site_symmetry_4
C1 C1 C2 C3 -0.7(7) 7_556 .
N1 C1 C2 C3 179.5(6) . .
C1 C2 C3 C3 0.7(7) . 7_556
N1 C5 C6 C7 57.8(6) . .
C5 C6 C7 O1 -139.1(5) . .
C5 C6 C7 O2 40.4(7) . .
N1 C4 N1 C1 -0.7(8) 7_556 .
N1 C4 N1 C5 167.2(4) 7_556 .
C2 C1 N1 C4 -179.7(6) . .
C1 C1 N1 C4 0.4(5) 7_556 .
C2 C1 N1 C5 12.3(9) . .
C1 C1 N1 C5 -167.5(4) 7_556 .
C6 C5 N1 C4 -94.7(7) . .
C6 C5 N1 C1 71.2(6) . .
O2 C7 O1 Cu1 -3.5(7) . .
C6 C7 O1 Cu1 175.8(3) . .
O1 Cu1 O1 C7 -84.3(4) 7_556 .
O2 Cu1 O1 C7 84.5(4) 3 .
O2 Cu1 O1 C7 -0.5(10) 5_556 .
O3 Cu1 O1 C7 177.2(4) . .
Cu1 Cu1 O1 C7 1.3(4) 5_556 .
O1 C7 O2 Cu1 4.1(7) . 5_556
C6 C7 O2 Cu1 -175.3(3) . 5_556
O4 N2 O4 N2 -16(4) 3_655 3_655
O5 N2 O4 N2 179.7(10) . 3_655
