Synthesis, photophysics, electrochemistry and binding studies of zinc(II) dithiolate crown complexes
Wing-Wah Yam, Vivian; Pui, Yung-Lin; Cheung, Kung-Kai; Zhu, Nianyong; New Journal of Chemistry 26 (2002) 536–; doi:10.1039/b109497c

data_7050772
_publ_section_title
;
 Synthesis, photophysics, electrochemistry and binding studies of
 zinc(II) dithiolate crown complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              536
_journal_paper_doi               10.1039/b109497c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C35.5 H43 N2 O3 S5 Zn'
_chemical_formula_weight         771.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Dec  5 03:09:04 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                100.07(3)
_cell_angle_beta                 98.45(3)
_cell_angle_gamma                111.88(3)
_cell_formula_units_Z            2
_cell_length_a                   11.270(3)
_cell_length_b                   11.754(3)
_cell_length_c                   15.670(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      12.6
_cell_volume                     1844.8(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.09829
_diffrn_orient_matrix_UB_12      0.03952
_diffrn_orient_matrix_UB_13      0.01635
_diffrn_orient_matrix_UB_21      -0.00139
_diffrn_orient_matrix_UB_22      0.02050
_diffrn_orient_matrix_UB_23      0.06443
_diffrn_orient_matrix_UB_31      0.00058
_diffrn_orient_matrix_UB_32      -0.08357
_diffrn_orient_matrix_UB_33      0.00465
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.41
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5769
_diffrn_reflns_theta_max         23.50
_diffrn_standards_decay_%        1.04
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0481
_refine_ls_shift/esd_max         0.0280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0714
_reflns_number_observed          3871
_reflns_number_total             5460
_reflns_observed_criterion       3.00
_cod_data_source_file            b109497c.txt
_cod_data_source_block           afc677_Yam_ZnS5O2N2C32_Nov
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 85 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1844(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C35.50 H43 N2 O3 S5 Zn '
_cod_database_code               7050772