Crystal structures, molecular packing and picosecond optical limiting properties of quadridentate Schiff base divalent metal complexes derived from S-benzyl dithiocarbazate
Zhu, Xu-Hui; Chen, Xiao-Feng; Zhang, Yong; You, Xiao-Zeng; Tan, Wei-Lian; Ji, Wei; Vittal, Jaganese J.; Tan, Goek-Kheng; Kennard, Colin H. L.; New Journal of Chemistry 24 (2000) 419–; doi:10.1039/b000960l

data_7051275
_publ_section_title
;
 Crystal structures, molecular packing and picosecond optical limiting
 properties of quadridentate Schiff base divalent metal complexes
 derived from S-benzyl dithiocarbazate
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              419
_journal_paper_doi               10.1039/b000960l
_journal_volume                  24
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_sum            'C32 H28 N4 O2 Pd S4'
_chemical_formula_weight         735.22
_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
_cell_angle_alpha                81.720(1)
_cell_angle_beta                 84.405(1)
_cell_angle_gamma                66.350(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7838(6)
_cell_length_b                   11.1477(6)
_cell_length_c                   14.6503(8)
_cell_measurement_reflns_used    7135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.464
_cell_measurement_theta_min      2.01
_cell_volume                     1594.91(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames \w 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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10378
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.7338
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment
; 
riding models
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.8562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0861
_refine_ls_wR_factor_obs         0.0806
_reflns_number_observed          6238
_reflns_number_total             7345
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000960l.txt
_cod_data_source_block           PdL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.8562P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.8562P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1594.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051275