CXCR4 chemokine receptor antagonists: nickel(II) complexes of configurationally restricted macrocycles.
Smith, Rachel; Huskens, Dana; Daelemans, Dirk; Mewis, Ryan E.; Garcia, Courtney D.; Cain, Amy N.; Freeman, TaRynn N Carder; Pannecouque, Christophe; De Clercq, Erik; Schols, Dominique; Hubin, Timothy J.; Archibald, Stephen J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11369–11377; doi:10.1039/c2dt31137b

data_7020262
_publ_section_title
;
 CXCR4 chemokine receptor antagonists: nickel(II) complexes of
 configurationally restricted macrocycles.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11369
_journal_page_last               11377
_journal_paper_doi               10.1039/c2dt31137b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C29 H45 F6 N4 Ni O4 P'
_chemical_formula_weight         717.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.981(10)
_cell_angle_beta                 104.607(10)
_cell_angle_gamma                106.546(11)
_cell_formula_units_Z            2
_cell_length_a                   10.2977(14)
_cell_length_b                   10.4483(13)
_cell_length_c                   16.902(2)
_cell_measurement_reflns_used    41346
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.99
_cell_measurement_theta_min      2.57
_cell_volume                     1635.2(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Stoe IPDS-II image plate'
_diffrn_measurement_method
'\w scans, 315 frames at 1\% 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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.87
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.161(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         13881
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2680
_reflns_number_gt                5846
_reflns_number_total             13881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31137b.txt
_cod_data_source_block           sja4_09
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020262