Ligand-dependent assembly of dinuclear, linear tetranuclear and one-dimensional Zn(ii) complexes with an aroylhydrazone Schiff base
Xu, Guohong; Tang, Bei-bei; Hao, Liang; Liu, Gui-lei; Li, Hui; CrystEngComm 19 (2017) 781–; doi:10.1039/C6CE02292H

data_7227409
_publ_section_title
;
 Ligand-dependent assembly of dinuclear, linear tetranuclear and
 one-dimensional Zn(ii) complexes with an aroylhydrazone Schiff base
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              781
_journal_paper_doi               10.1039/C6CE02292H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C33 H30 N6 O15 Zn2'
_chemical_formula_weight         881.41
_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
;
2013-05-25 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                84.921(3)
_cell_angle_beta                 85.114(4)
_cell_angle_gamma                74.714(4)
_cell_formula_units_Z            1
_cell_length_a                   8.8740(18)
_cell_length_b                   9.5171(18)
_cell_length_c                   11.986(2)
_cell_measurement_reflns_used    864
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.38
_cell_volume                     970.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4819
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.4410
_exptl_crystal_size_mid          0.1670
_exptl_crystal_size_min          0.0890
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3367
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0845
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.3312
_reflns_number_gt                2162
_reflns_number_total             3367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02292h2.cif
_cod_data_source_block           20130606
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227408--7227410.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227409