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_7109679
_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
'C94 H56 Cd2 N6 S4, 4(Cl O4), C H Cl3, 0.47(C N O2), 1.05(O)'
_chemical_formula_sum            'C95.95 H60.51 Cd2 Cl7 N6.95 O18.95 S4'
_chemical_formula_weight         2215.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.3227(17)
_cell_length_b                   21.8469(8)
_cell_length_c                   17.0480(6)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.38
_cell_volume                     17625.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56917
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.868
_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    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8923
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         13590
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+78.7809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                9178
_reflns_number_total             13590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44611e.txt
_cod_data_source_block           mo_becky_ph3cd_0ma
_cod_original_cell_volume        17625.2(11)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'Cmca '
_cod_database_code               7109679