Metal complexes of pyridine-fused macrocyclic polyamines targeting the chemokine receptor CXCR4.
Hamal, Sunil; D'huys, Thomas; Rowley, William F.; Vermeire, Kurt; Aquaro, Stefano; Frost, Brian J.; Schols, Dominique; Bell, Thomas W.; Organic & biomolecular chemistry 13 (2015) 10517–10526; doi:10.1039/c5ob01557j

data_7154674
_publ_section_title
;
 Metal complexes of pyridine-fused macrocyclic polyamines targeting the
 chemokine receptor CXCR4.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10517
_journal_page_last               10526
_journal_paper_doi               10.1039/c5ob01557j
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C32 H56 Cl4 Mn2 N14 O1.5'
_chemical_formula_weight         912.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.728(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5669(9)
_cell_length_b                   18.4411(10)
_cell_length_c                   15.6178(7)
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.57
_cell_volume                     4195.1(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20351
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.7657
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                4688
_reflns_number_total             7788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ob01557j2.cif
_cod_data_source_block           bjf224
_cod_depositor_comments
'Adding full bibliography for 7154673--7154675.cif.'
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_original_formula_sum        'C32 H56 Cl4 Mn2 N14 O1.50'
_cod_database_code               7154674