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_4104669
_publ_section_title
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 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 O8 Sm, C16 H36 N, 2(H2 O), 0.73(C3 H6 O), 0.27(C2 H6 O), 0.27O'
_chemical_formula_sum            'C37.75 H71 N6 O11.25 Sm'
_chemical_formula_weight         939.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.3240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0658(4)
_cell_length_b                   13.4504(4)
_cell_length_c                   26.1778(7)
_cell_measurement_reflns_used    33380
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.91
_cell_measurement_theta_min      2.17
_cell_volume                     4600.4(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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.1100
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            150100
_diffrn_reflns_theta_full        40.79
_diffrn_reflns_theta_max         40.79
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1966
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.079
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_refine_diff_density_rms         0.142
_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         28270
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.009
_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          0.0734
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                14923
_reflns_number_total             28270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902291v_si_004.cif
_cod_data_source_block           mlc07
_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_database_code               4104669