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_7109677
_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 Co2 N12 O2 S4, 4(B F4), 4(C H Cl3)'
_chemical_formula_sum            'C96 H68 B4 Cl12 Co2 F16 N12 O2 S4'
_chemical_formula_weight         2440.36
_chemical_name_common            'LOMe_CoBF4_MeNO2_CHCl3 '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                97.9160(10)
_cell_angle_beta                 102.7040(10)
_cell_angle_gamma                91.6320(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2403(4)
_cell_length_b                   14.2668(6)
_cell_length_c                   15.9890(6)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.1089
_cell_measurement_theta_min      2.5134
_cell_volume                     2472.85(17)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56159
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0947P)^2^+3.7684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                9866
_reflns_number_total             14975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44611e.txt
_cod_data_source_block           I
_cod_original_cell_volume        2472.85(16)
_cod_database_code               7109677