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_7227408
_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            'C50 H64 N8 O22 Zn4'
_chemical_formula_weight         1390.56
_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
;
2016-06-02 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.54(3)
_cell_angle_beta                 95.02(3)
_cell_angle_gamma                94.99(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4550(17)
_cell_length_b                   13.485(3)
_cell_length_c                   14.017(3)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.44
_cell_volume                     1422.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14713
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             714
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.4150
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.0550
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                4695
_reflns_number_total             5551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02292h2.cif
_cod_data_source_block           bo2089
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        1422.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227408