Hydrogen-bonded binding of DNA pyrimidine bases to copper(ii) cations co-ordinated by polymethylene linked bis(amidino-O-alkylurea) ligands to form supramolecular architectures
Suksangpanya, Unchulee; Blake, Alexander J.; Hubberstey, Peter; Wilson, Claire; CrystEngComm 6 (2004) 70–; doi:10.1039/b401599a

data_7204848
_publ_section_title
;
 Hydrogen-bonded binding of DNA pyrimidine bases to copper(ii) cations
 co-ordinated by polymethylene linked bis(amidino-O-alkylurea) ligands
 to form supramolecular architectures
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              70
_journal_paper_doi               10.1039/b401599a
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety
'C8 H18 Cu N8 O2 2+, 2(B F4 -), C5 H6 N 2 O 2, H2 O'
_chemical_formula_sum            'C13 H26 B2 Cu F8 N10 O5'
_chemical_formula_weight         639.60
_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
'water and thymine H atoms from delta-F; others placed geometrically'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.093(1)
_cell_angle_beta                 92.310(1)
_cell_angle_gamma                106.550(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7999(6)
_cell_length_b                   11.3654(6)
_cell_length_c                   11.8496(6)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.4
_cell_volume                     1228.74(11)
_computing_cell_refinement       'Bruker SAINT v6.02'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT, SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL; PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_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  0.010
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8567
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment
'water and thymine H atoms with restraints; others riding on  parent atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+1.9127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                4750
_reflns_number_total             5402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401599a.txt
_cod_data_source_block           CUOMTH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1228.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204848