Binding Optimization through Coordination Chemistry: CXCR4 Chemokine Receptor Antagonists from Ultrarigid Metal Complexes
Abid Khan; Gary Nicholson; John Greenman; Leigh Madden; Graeme McRobbie; Christophe Pannecouque; Erik De Clercq; Robert Ullom; Danny L. Maples; Randall D. Maples; Jon D. Silversides; Timothy J. Hubin; Stephen J. Archibald; Journal of the American Chemical Society 131 (2009) 3416–3417; doi:10.1021/ja807921k

data_4103996
_publ_contact_author_address
;
Department of Chemistry
University of Hull
Cottingham Road
Hull
HU6 7RX
UK
;
_publ_contact_author_name        'Stephen J. Archibald'
_publ_section_title
;
 Binding Optimization through Coordination Chemistry: CXCR4 Chemokine
 Receptor Antagonists from Ultrarigid Metal Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3416
_journal_page_last               3417
_journal_paper_doi               10.1021/ja807921k
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C22 H37 Cu N4 O2, F6 P'
_chemical_formula_sum            'C22 H37 Cu F6 N4 O2 P'
_chemical_formula_weight         598.07
_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                 101.548(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.178(2)
_cell_length_b                   9.9503(12)
_cell_length_c                   19.912(3)
_cell_measurement_reflns_used    8277
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.66
_cell_volume                     2558.1(6)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP III (Farrugia, 1997)'
_computing_publication_material
'SHELXL97(Sheldrick, 1997) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS-II image plate'
_diffrn_measurement_method
'\w scans, 150 frames at 1\% intervals, exposure time 1.5 minutes'
_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    0.1490
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.736
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.736
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2543
_reflns_number_total             5807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807921k_si_002.cif
_cod_data_source_block           sja61_06
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103996