Linkage Effects on Binding Affinity and Activation of GPR30 and Estrogen Receptors ERα/β with Tridentate Pyridin-2-yl Hydrazine Tricarbonyl-Re/99mTc(I) Chelates
Chinnasamy Ramesh; Bj Bryant; Tapan Nayak; Chetana M. Revankar; Tamara Anderson; Kathryn E. Carlson; John A. Katzenellenbogen; Larry A. Sklar; Jeffrey P. Norenberg; Eric R. Prossnitz; Jeffrey B. Arterburn; Journal of the American Chemical Society 128 (2006) 14476–14477; doi:10.1021/ja066360p

data_4111075
_publ_section_title
;
 Linkage Effects on Binding Affinity and Activation of GPR30 and Estrogen
 Receptors ER\a/\b with Tridentate Pyridin-2-yl Hydrazine
 Tricarbonyl-Re/99mTc(I) Chelates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14476
_journal_page_last               14477
_journal_paper_doi               10.1021/ja066360p
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C10 H7 Br N3 O5 Re'
_chemical_formula_sum            'C10 H7 Br N3 O5 Re'
_chemical_formula_weight         515.30
_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                 104.815(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0389(6)
_cell_length_b                   9.5664(4)
_cell_length_c                   9.5827(4)
_cell_measurement_reflns_used    4942
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      3.06
_cell_volume                     1332.81(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13471
_diffrn_reflns_theta_full        31.20
_diffrn_reflns_theta_max         31.20
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    12.137
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.3315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.568
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0333P)^2^+0.1682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2922
_reflns_number_total             4272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066360psi20060901_054155.cif
_cod_data_source_block           ja051
_cod_database_code               4111075