Selective sensing of dihydrogen phosphate anion by a fluorescent tetranuclear pentacoordinated zinc(ii) complex
Chen, Zhanfen; Wang, Xiaoyong; Chen, Jingwen; Yang, Xiaoliang; Li, Yizhi; Guo, Zijian; New Journal of Chemistry 31 (2007) 357–; doi:10.1039/b616451j

data_7054165
_publ_section_title
;
 Selective sensing of dihydrogen phosphate anion by a fluorescent
 tetranuclear pentacoordinated zinc(ii) complex
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              357
_journal_paper_doi               10.1039/b616451j
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '(C54 H62 N4 O10 Zn4), 2(Cl O4), 3.5(H2 O)'
_chemical_formula_sum            'C54 H69 Cl2 N4 O21.5 Zn4'
_chemical_formula_weight         1450.51
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                89.996(7)
_cell_angle_beta                 88.163(7)
_cell_angle_gamma                85.016(7)
_cell_formula_units_Z            2
_cell_length_a                   12.261(5)
_cell_length_b                   13.887(6)
_cell_length_c                   20.738(8)
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.32
_cell_volume                     3516(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19230
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     858
_refine_ls_number_reflns         13536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0610
_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^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                9944
_reflns_number_total             13536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616451j.txt
_cod_data_source_block           251102c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C54 H69 Cl2 N4 O21.50 Zn4'
_cod_database_code               7054165