Steric control of the formation of dinuclear double helicate and dinuclear meso-helicate assemblies
David J. Cooke; Jasmine M. Cross; Rebecca V. Fennessy; Lindsay P. Harding; Craig R. Rice; Christopher Slater; Chem.Commun. 49 (2013) 7785–; doi:10.1039/c3cc44611e

data_7109675
_publ_section_title
;
 Steric control of the formation of dinuclear double helicate and
 dinuclear meso-helicate assemblies
;
_journal_name_full               Chem.Commun.
_journal_page_first              7785
_journal_paper_doi               10.1039/c3cc44611e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C92 H64 Cd2 N12 O2 S4, 4(Cl O4), 0.77(C2 N), 4(C2 H3 N), 0.23(O)'
_chemical_formula_sum            'C101.53 H78 Cd2 Cl4 N16.76 O18.24 S4'
_chemical_formula_weight         2319.48
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.6030(10)
_cell_angle_beta                 101.5490(10)
_cell_angle_gamma                97.467(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6829(8)
_cell_length_b                   16.4451(10)
_cell_length_c                   25.0185(14)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.47
_cell_volume                     5038.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            112792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2357
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         29420
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0628P)^2^+1.6475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                16062
_reflns_number_total             29420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44611e.txt
_cod_data_source_block           mo_chris_lome_cd_0m
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7109675