Effect of anions on the self-assembly of Zn(ii) with a hydrogenated Schiff base ligand: structural diversity and photoluminescent properties
Wen, Yuehong; Sheng, Tianlu; Hu, Shengmin; Wang, Yanlong; Tan, Chunhong; Ma, Xiao; Xue, Zhenzhen; Wang, Yong; Wu, Xintao; CrystEngComm 15 (2013) 2714–; doi:10.1039/c3ce26937j

data_7209684
_publ_section_title
;
 Effect of anions on the self-assembly of Zn(ii) with a hydrogenated
 Schiff base ligand: structural diversity and photoluminescent properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2714
_journal_paper_doi               10.1039/c3ce26937j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H22 N6 O2 S2 Zn'
_chemical_formula_weight         459.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   17.083(12)
_cell_length_b                   22.908(16)
_cell_length_c                   23.481(15)
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.3846
_cell_volume                     9189(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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    0.0393
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8114
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4242
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.041
_refine_diff_density_min         -0.018
_refine_diff_density_rms         0.004
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2599
_reflns_number_gt                1908
_reflns_number_total             2557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26937j.txt
_cod_data_source_block           a3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      fddd
_cod_database_code               7209684