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_4104666
_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 O8 Tb, C16 H36 N, 0.47(C3 H8 O), 0.53(C3 H6 O), 3(H2 O)'
_chemical_formula_sum            'C38 H73 N6 O12 Tb'
_chemical_formula_weight         964.94
_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                 90.0130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1047(5)
_cell_length_b                   13.3397(5)
_cell_length_c                   26.0901(9)
_cell_measurement_reflns_used    24638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.67
_cell_measurement_theta_min      2.18
_cell_volume                     4560.9(3)
_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  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 5 \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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            78733
_diffrn_reflns_theta_full        37.67
_diffrn_reflns_theta_max         37.67
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      0
_exptl_crystal_description       Square
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.035
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     577
_refine_ls_number_reflns         20316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.005
_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          0.0639
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                11252
_reflns_number_total             20316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902291v_si_001.cif
_cod_data_source_block           mlc03
_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               4104666