Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.
Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.; The journal of physical chemistry. B 114 (2010) 11942–11948; doi:10.1021/jp105528y

data_1502715
_publ_section_title
;
 Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in
 the ligand-modified LNA duplexes.
;
_journal_issue                   36
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11942
_journal_page_last               11948
_journal_paper_doi               10.1021/jp105528y
_journal_volume                  114
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety
;
 C52 H60 Cl2 Cu2 N12 O12 2+, 2(Cl O4 -), 2(C H4 O), H2 O  
;
_chemical_formula_sum            'C54 H70 Cl4 Cu2 N12 O23'
_chemical_formula_weight         1524.10
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 101.477(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.166(2)
_cell_length_b                   8.308(5)
_cell_length_c                   22.479(1)
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      1.72
_cell_volume                     6436(4)
_computing_cell_refinement       'TwinSolve v.1.60 (Svensson, 2005)'
_computing_data_collection       'SMART v.5.628  (Bruker, 2002)'
_computing_data_reduction        'TwinSolve v.1.60'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source
;
 Beamline I711 at the MAX-II storage ring: MAX-Lab, Lund, Sweden
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8970
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19176
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TwinSolve v.1.60 (Svensson, 2005)
 'Transmission factors',  min:    0.5600   max:    1.0000
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.19(3)
_refine_ls_extinction_coef       0.0014(3)
_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   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         9719
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.1077
_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^)+(0.2500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3123
_refine_ls_wR_factor_ref         0.3342
_reflns_number_gt                7973
_reflns_number_total             9719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp105528y_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1502715