Controllable assembly of Cu(II) coordination compounds based on a flexible zwitterionic benzimidazole-dicarboxylate ligand: Synthesis, structural diversity, reversible SCSC transformation and magnetic properties
Feng, Yan Fang; Tang, Qi; Luo, Kai Liang; Wu, Ji Qing; Zhang, Zhong; Liang, Yuning; Liang, Fu Pei; CrystEngComm  (2017) –; doi:10.1039/C7CE01215B

data_7228908
_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/[\s^2^(Fo^2^)+(0.0900P)^2^+1.6000P] where P=(Fo^2^+2Fc^2^)/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