Directed assembly via selectively positioned host functionality
Piotr P. Cholewa; Christine M. Beavers; Simon J. Teat; Scott J. Dalgarno; Chem.Commun. 49 (2013) 3203–; doi:10.1039/c3cc40564h

data_7109061
_publ_section_title
;
 Directed assembly via selectively positioned host functionality
;
_journal_name_full               Chem.Commun.
_journal_page_first              3203
_journal_paper_doi               10.1039/c3cc40564h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C56 H62 Cd N4 O11'
_chemical_formula_weight         1079.50
_chemical_name_common            PCH163
_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                110.695(2)
_cell_angle_beta                 90.387(2)
_cell_angle_gamma                106.035(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9671(5)
_cell_length_b                   14.2215(6)
_cell_length_c                   18.5034(8)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.64
_cell_measurement_theta_min      2.45
_cell_volume                     2577.2(2)
_computing_cell_refinement       'Bruker SAITN'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAITN'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II CCD Diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44494
_diffrn_reflns_theta_full        36.06
_diffrn_reflns_theta_max         36.06
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
Despite the ability to model most of the disorder one DMF molecule could
not be modelled aprpopriately. Given this the routine SQUEEZE was applied
to the data. This had the effect of markedly improving the agreement
indices. SQUEEZE suggested an electron count a little greater than that
of DMF, suggesting validity of the model.
;
_refine_diff_density_max         2.075
_refine_diff_density_min         -3.529
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         18545
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                13353
_reflns_number_total             18545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40564h.txt
_cod_data_source_block           PCH163
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109061