Combination of a Fluorescent Dye and a Zn-S Cluster and Its Biological Application as a Stain for Bacteria
Jingli Xie; Siyu Cao; David Good; Mingqian Wei; Xiaoming Ren; Inorganic Chemistry 49 (2010) 1319–1321; doi:10.1021/ic9023629

data_4314916
_publ_contact_author_address
;
School of Chemistry
The University of Melbourne
Parkville
Victoria
3010
Australia
;
_publ_contact_author_email       XIJ@UNIMELB.EDU.AU
_publ_contact_author_name        'JINGLI XIE'
_publ_section_title
;
 Combination of a Fluorescent Dye and a Zn-S Cluster and Its Biological
 Application as a Stain for Bacteria
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1319
_journal_page_last               1321
_journal_paper_doi               10.1021/ic9023629
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C105 H0 N3 O S16 Zn8'
_chemical_formula_weight         2355.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.656(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.752(9)
_cell_length_b                   25.752(8)
_cell_length_c                   33.771(11)
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.17
_cell_volume                     23453(13)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\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  0.2729
_diffrn_reflns_av_sigmaI/netI    0.4273
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67119
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9240
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.537
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       0.00270(16)
_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_ref   1.012
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         26441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.3798
_refine_ls_R_factor_gt           0.1640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3800
_refine_ls_wR_factor_ref         0.4952
_reflns_number_gt                6091
_reflns_number_total             26441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023629_si_003.cif
_cod_data_source_block           jl90f31m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314916