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_7109062
_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            'C107 H118 Cd2 N6 O23'
_chemical_formula_weight         2080.87
_chemical_name_common            PCH244
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.402(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2266(10)
_cell_length_b                   24.9668(14)
_cell_length_c                   20.7082(12)
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.31
_cell_volume                     9833.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71162
_diffrn_reflns_theta_full        31.19
_diffrn_reflns_theta_max         31.19
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Madison, WI'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.034
_refine_diff_density_min         -2.911
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         24200
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1102P)^2^+17.6529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                16891
_reflns_number_total             24200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40564h.txt
_cod_data_source_block           PCH244
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7109062