A Modular System for the Synthesis of Multiplexed Magnetic Resonance Probes
Daniel J. Mastarone; Victoria S. R. Harrison; Amanda L. Eckermann; Giacomo Parigi; Claudio Luchinat; Thomas J. Meade; Journal of the American Chemical Society 133 (2011) 5329–5337; doi:10.1021/ja1099616

data_4105901
_publ_section_title
;
 A Modular System for the Synthesis of Multiplexed Magnetic Resonance
 Probes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5329
_journal_page_last               5337
_journal_paper_doi               10.1021/ja1099616
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C17 H42 Gd N7 O14'
_chemical_formula_weight         725.83
_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                 100.351(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2618(4)
_cell_length_b                   16.3286(5)
_cell_length_c                   30.5547(10)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.22
_cell_volume                     5527.2(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            190038
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.7554
_exptl_absorpt_correction_T_min  0.3335
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       flat
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         6.143
_refine_diff_density_min         -3.213
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         16830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.841
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+8.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                15115
_reflns_number_total             16830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1099616_si_001.cif
_cod_data_source_block           s85y
_cod_database_code               4105901