Mono- and binuclear copper(i) complexes of thionucleotide analogues and their catalytic activity on the synthesis of dihydrofurans.
Charalampou, D. C.; Kourkoumelis, N.; Karanestora, S.; Hadjiarapoglou, L. P.; Dokorou, V.; Skoulika, S.; Owczarzak, A.; Kubicki, M.; Hadjikakou, S. K.; Inorganic chemistry 53 (2014) 8322–8333; doi:10.1021/ic500727z

data_4340528
_publ_section_title
;
 Mono- and binuclear copper(i) complexes of thionucleotide analogues and
 their catalytic activity on the synthesis of dihydrofurans.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8322
_journal_page_last               8333
_journal_paper_doi               10.1021/ic500727z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '2(C41 H36 Cu I N2 O P2 S), C2 N'
_chemical_formula_sum            'C84 H72 Cu2 I2 N5 O2 P4 S2'
_chemical_formula_weight         1752.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.273(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7689(13)
_cell_length_b                   10.8836(7)
_cell_length_c                   29.4008(17)
_cell_measurement_reflns_used    12136
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.39
_cell_volume                     7892.2(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'image plate ( 34 cm diameter )'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17130
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.7732
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3532
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7927
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                6331
_reflns_number_total             8100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500727z_si_007.cif
_cod_data_source_block           dc15
_cod_depositor_comments
'Adding full bibliography for 4340525--4340530.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340528