Formation of Double-Strand Dimetallic Helicates with a Terpyridine-Based Macrocycle.
Bazzicalupi, Carla; Bianchi, Antonio; Biver, Tarita; Giorgi, Claudia; Santarelli, Samuele; Savastano, Matteo; Inorganic chemistry  (2014) 141104130636006–; doi:10.1021/ic502329s

data_4341438
_publ_section_title
;
 Formation of Double-Strand Dimetallic Helicates with a Terpyridine-Based
 Macrocycle.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141104130636006
_journal_paper_doi               10.1021/ic502329s
_journal_year                    2014
_chemical_formula_sum            'C58 H60 Cl6.5 Cu3 N15 Na O27.5 S0.5'
_chemical_formula_weight         1867.28
_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                 137.782(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.131(2)
_cell_length_b                   20.2539(4)
_cell_length_c                   28.6248(18)
_cell_measurement_reflns_used    29953
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.2224
_cell_measurement_theta_min      4.1116
_cell_volume                     14076(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62350
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         72.01
_diffrn_reflns_theta_min         4.10
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             7596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.821
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         13490
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+104.1977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                10688
_reflns_number_total             13490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502329s_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        14075.8(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C58 H60 Cl6.50 Cu3 N15 Na O27.50 S0.50'
_cod_database_code               4341438