Supramolecular surface plasmon resonance (SPR) sensors for organophosphorus vapor detection
Daly, Susan M.; Grassi, Michele; Shenoy, Devanand K.; Ugozzoli, Franco; Dalcanale, Enrico; Journal of Materials Chemistry 17 (2007) 1809–; doi:10.1039/b615516b

data_7202577
_publ_section_title
;
 Supramolecular surface plasmon resonance (SPR) sensors for
 organophosphorus vapor detection
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1809
_journal_paper_doi               10.1039/b615516b
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C43 H49 O16 P2'
_chemical_formula_weight         883.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.888(5)
_cell_length_b                   16.518(5)
_cell_length_c                   33.306(5)
_cell_measurement_reflns_used    4044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2
_cell_volume                     8741(4)
_computing_cell_refinement       'Brucker software 2005'
_computing_data_collection       'Brucker software 2005'
_computing_data_reduction        'Brucker software 2005'
_computing_molecular_graphics    'Accelrys DsViewer Pro 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1Kev
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruckert SMART'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24246
_diffrn_reflns_theta_full        19.95
_diffrn_reflns_theta_max         19.95
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'Thick column'
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.4
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.525
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004
_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          0.3308
_refine_ls_wR_factor_ref         0.3328
_reflns_number_gt                3620
_reflns_number_total             4044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615516b.txt
_cod_data_source_block           dmmpout
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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 
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_cod_database_code               7202577