Synthesis, crystal structures and luminescent properties of tetranuclear Zn molecular clusters with aroylhydrazone ligand
Tang, Bei-bei; Ma, Heng; Li, Guan-zheng; Wang, Yue-bing; Anwar, Gulinazi; Shi, Rufei; Li, Hui; CrystEngComm 15 (2013) 8069–; doi:10.1039/c3ce41034j

data_7210591
_publ_section_title
;
 Synthesis, crystal structures and luminescent properties of tetranuclear
 Zn molecular clusters with aroylhydrazone ligand
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8069
_journal_paper_doi               10.1039/c3ce41034j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C65 H67 N11 O22 Zn4'
_chemical_formula_sum            'C65 H67 N11 O22 Zn4'
_chemical_formula_weight         1615.86
_chemical_name_common            complex1
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.789(2)
_cell_length_b                   14.789(2)
_cell_length_c                   17.044(3)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4898
_cell_measurement_theta_min      3.0029
_cell_volume                     3727.8(10)
_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      153(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29857
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.1570
_exptl_crystal_size_mid          0.1550
_exptl_crystal_size_min          0.0990
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.483(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8519
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1003P)^2^+0.8212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                6510
_reflns_number_total             8519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41034j.txt
_cod_data_source_block           bo1293
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3727.9(11)
_cod_original_sg_symbol_Hall     -P4
_cod_original_sg_symbol_H-M      P-4
_cod_database_code               7210591