Oxovanadium(IV) Cyclam and Bicyclam Complexes: Potential CXCR4 Receptor Antagonists
Allison Ross; Dinesh C. Soares; Danielle Covelli; Christophe Pannecouque; Laura Budd; Anna Collins; Neil Robertson; Simon Parsons; Erik De Clercq; Pierre Kennepohl; Peter J. Sadler; Inorganic Chemistry 49 (2010) 1122–1132; doi:10.1021/ic9020614

data_4314687
_publ_contact_author_address
; 
 Department of Chemistry, 
 Joseph Black Builing, 
 West Mains Road, 
 University of Edinburgh, 
 Edinburgh, EH9 3JJ, UK. 
;
_publ_contact_author_email       anna.collins@ed.ac.uk
_publ_contact_author_name        'Anna Collins'
_publ_contact_author_phone       '+44 131 650 4806'
_publ_section_title
;
 Oxovanadium(IV) Cyclam and Bicyclam Complexes: Potential CXCR4 Receptor
 Antagonists
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1122
_journal_page_last               1132
_journal_paper_doi               10.1021/ic9020614
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_compound_source        'Allison Ross, ARVC(Cl)1'
_chemical_formula_moiety
'C10 H24 Cl N4 O1 V1, Cl, (C H4 O), 1.5(H2 O)'
_chemical_formula_sum            'C11 H31 Cl2 N4 O3.5 V'
_chemical_formula_weight         397.24
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-11-06
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 101.165(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3070(6)
_cell_length_b                   13.2387(6)
_cell_length_c                   18.7031(8)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3718.4(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8887
_diffrn_reflns_theta_full        27.594
_diffrn_reflns_theta_max         28.744
_diffrn_reflns_theta_min         2.051
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_recrystallization_method
; 
Diffusion of ether into methanol solvent.
;
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.57
_refine_diff_density_max         1.72
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000456
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ +11.26P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1491
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1491
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8478
_reflns_number_total             8887
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.54
_oxford_diffrn_Wilson_scale      14.63
_oxford_refine_ls_r_factor_ref   0.0576
_oxford_refine_ls_scale          0.2438(2)
_oxford_reflns_number_all        8887
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'ps7014 in C2'
_cod_data_source_file            ic9020614_si_002_1.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 1 c 1 '
_cod_original_formula_sum        'C11 H31 Cl2 N4 O3.50 V1'
_cod_database_code               4314687