Probing key coordination interactions: configurationally restricted metal activated CXCR4 antagonists.
McRobbie, Graeme; Valks, Gina C.; Empson, Christopher J.; Khan, Abid; Silversides, Jon D.; Pannecouque, Christophe; De Clercq, Erik; Fiddy, Steven G.; Bridgeman, Adam J.; Young, Nigel A.; Archibald, Stephen J.; Dalton transactions (Cambridge, England : 2003)  (2007) 5008–5018; doi:10.1039/b705800d

data_7005823
_publ_section_title
;
 Probing key coordination interactions: configurationally restricted
 metal activated CXCR4 antagonists.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5008
_journal_page_last               5018
_journal_paper_doi               10.1039/b705800d
_journal_year                    2007
_chemical_formula_moiety         'C19 H32 Cl Cu N4 O4, Cl O4, C0.5 H2 O0.5'
_chemical_formula_sum            'C19.5 H34 Cl2 Cu N4 O8.5'
_chemical_formula_weight         594.95
_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                 94.679(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7155(8)
_cell_length_b                   11.8759(8)
_cell_length_c                   19.7818(15)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.82
_cell_measurement_theta_min      5.77
_cell_volume                     2509.0(3)
_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 0.968
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Stoe IPDS-II image plate'
_diffrn_measurement_method
'\w scans, 140 frames at 1\% intervals, exposure time 3 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.86
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.0305(19)
_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   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         9987
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                6096
_reflns_number_total             9987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705800d.txt
_cod_data_source_block           sja12_04
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C19.50 H34 Cl2 Cu N4 O8.50'
_cod_database_code               7005823