Detection of Bacterial Spores with Lanthanide-Macrocycle Binary Complexes
Morgan L. Cable; James P. Kirby; Dana J. Levine; Micah J. Manary; Harry B. Gray; Adrian Ponce; Journal of the American Chemical Society 131 (2009) 9562–9570; doi:10.1021/ja902291v

data_4104667
_publ_section_title
;
 Detection of Bacterial Spores with Lanthanide-Macrocycle Binary Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9562
_journal_page_last               9570
_journal_paper_doi               10.1021/ja902291v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
'C19 H25 N5 O 8 Eu, C16 H36 N, 3(H2 O), 0.32(C3 H6 O), 0.68(C3 H8 O)'
_chemical_formula_sum            'C38 H72.25 Eu N6 O12'
_chemical_formula_weight         957.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1473(4)
_cell_length_b                   13.2269(4)
_cell_length_c                   26.2248(8)
_cell_measurement_reflns_used    25559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.61
_cell_measurement_theta_min      2.18
_cell_volume                     4560.4(2)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 7 \f settings'
_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  0.1140
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            126185
_diffrn_reflns_theta_full        40.67
_diffrn_reflns_theta_max         40.67
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.8579
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      0
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2005
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.742
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
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_refine_ls_number_reflns         27668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                12878
_reflns_number_total             27668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902291v_si_002.cif
_cod_data_source_block           mlc05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Sigma' changed to 'sigma'
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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4104667