Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study
Mahmoudi, Ghodrat; Afkhami, Farhad Akbari; Jena, Himanshu Sekhar; Nematollahi, Parisa; Esrafili, Mehdi D.; Garczarek, Piotr; Van Hecke, Kristof; Servati Gargari, Masoumeh; Kirillov, Alexander M.; New J. Chem. 40 (2016) 10116–; doi:10.1039/C6NJ01534D

data_7055824
_publ_section_title
;
 Halide ion-driven self-assembly of Zn(ii) compounds derived from an
 asymmetrical hydrazone building block: a combined experimental and
 theoretical study
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10116
_journal_paper_doi               10.1039/C6NJ01534D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C26 H22 Br2 N6 O4 Zn, 2(C H4 O)'
_chemical_formula_sum            'C28 H30 Br2 N6 O6 Zn'
_chemical_formula_weight         771.77
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-03
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-01-07 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.67182(17)
_cell_length_b                   12.9965(3)
_cell_length_c                   30.5450(8)
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    122(30)
_cell_measurement_theta_max      74.8680
_cell_measurement_theta_min      5.7730
_cell_volume                     3045.54(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      122(30)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_details
;
  1 omega    6.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798  -99.0000   85.0000 76

  2 omega  103.00  148.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  111.0000   91.0000 45

  3 omega   47.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -29.0000   23.0000 37

  4 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   29.0000    4.0000 95

  5 omega   36.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -29.0000  175.0000 55

  6 omega  -36.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798   38.0000   30.0000 30

  7 omega -122.00  -92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -30.0000 30

  8 omega -116.00  -22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -45.0000 -120.0000 94

  9 omega   41.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   60.0000 36

 10 omega   59.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  -30.0000 27

 11 omega   30.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -94.0000  -60.0000 57

 12 omega   37.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -125.0000   30.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0183792000
_diffrn_orient_matrix_UB_12      0.0828878000
_diffrn_orient_matrix_UB_13      -0.0357521000
_diffrn_orient_matrix_UB_21      -0.0733422000
_diffrn_orient_matrix_UB_22      0.0812908000
_diffrn_orient_matrix_UB_23      0.0317607000
_diffrn_orient_matrix_UB_31      0.1860341000
_diffrn_orient_matrix_UB_32      0.0237857000
_diffrn_orient_matrix_UB_33      0.0160594000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10972
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.1276
_exptl_crystal_size_mid          0.0602
_exptl_crystal_size_min          0.0412
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0309P)^2^+1.0864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                2351
_reflns_number_total             2899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01534d2.cif
_cod_data_source_block           fa001
_cod_depositor_comments
'Adding full bibliography for 7055823--7055825.cif.'
_cod_original_cell_volume        3045.55(13)
_cod_database_code               7055824
_chemical_oxdiff_formula         'C13 H11 N3 O3 Zn1 Br1 Na1 '
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97