Fluorescent CXCR4 chemokine receptor antagonists: metal activated binding.
Khan, Abid; Silversides, Jon D; Madden, Leigh; Greenman, John; Archibald, Stephen J; Chemical communications (Cambridge, England)  (2007) 416–418; doi:10.1039/b614557d

data_7101666
_publ_section_title
;
 Fluorescent CXCR4 chemokine receptor antagonists: metal activated
 binding.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              416
_journal_page_last               418
_journal_paper_doi               10.1039/b614557d
_journal_year                    2007
_chemical_formula_sum            'C19 H32 Cl3 Cu2 N4'
_chemical_formula_weight         549.92
_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                 91.838(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8348(7)
_cell_length_b                   18.7560(14)
_cell_length_c                   17.8251(18)
_cell_measurement_reflns_used    253
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      51.29
_cell_measurement_theta_min      6.43
_cell_volume                     2283.9(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-RED
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Stoe IPDSII image plate'
_diffrn_measurement_method
'165 frames at 1^o intervals, exposure time 2 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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.7954
_exptl_absorpt_correction_T_min  0.3405
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-RED
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                4229
_reflns_number_total             6350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614557d.txt
_cod_data_source_block           sja14_04
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7101666