Polyaza and azaoxa macrocyclic receptors functionalised with fluorescent subunits; Hg2+ selective signalling
Al Shihadeh, Youseff; Benito, Angel; Lloris, José Manuel; Martínez-Máñez, Ramón; Pardo, Teresa; Soto, Juan; Marcos, M. Dolores; Journal of the Chemical Society, Dalton Transactions  (2000) 1199–; doi:10.1039/a908762a

data_7009119
_publ_section_title
;
 Polyaza and azaoxa macrocyclic receptors functionalised with
 fluorescent subunits; Hg2+ selective signalling
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1199
_journal_paper_doi               10.1039/a908762a
_journal_year                    2000
_chemical_formula_sum            'C55 H58 Cd Cl3 F6 N4 P'
_chemical_formula_weight         1138.77
_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
_cell_angle_alpha                99.688(8)
_cell_angle_beta                 90.217(8)
_cell_angle_gamma                91.558(9)
_cell_formula_units_Z            2
_cell_length_a                   10.1175(11)
_cell_length_b                   12.9778(14)
_cell_length_c                   20.112(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      6.76
_cell_measurement_theta_min      4.59
_cell_volume                     2602.0(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        4.46
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.2987
_exptl_absorpt_correction_T_min  0.2497
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.250
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_restrained_S_obs      1.250
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_obs          0.0544
_refine_ls_shift/esd_max         -0.286
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1734
_refine_ls_wR_factor_obs         0.1540
_reflns_number_observed          7171
_reflns_number_total             9098
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908762a.txt
_cod_data_source_block           cdancy1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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        2602.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009119