Symmetry Mismatching as a Tool in the Synthesis of Complex Supramolecular Solids with Multiple Cavities
Ma, Bao-Qing; Coppens, Philip; Crystal Growth & Design 4 (2004) 211–; doi:10.1021/cg0341914

data_4505322
_publ_section_title
;
 Symmetry Mismatching as a Tool in the Synthesis of Complex Supramolecular
 Solids with Multiple Cavities
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              211
_journal_paper_doi               10.1021/cg0341914
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C372 H336 N48 O78'
_chemical_formula_weight         6726.89
_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                81.838(6)
_cell_angle_beta                 76.680(6)
_cell_angle_gamma                87.209(7)
_cell_formula_units_Z            2
_cell_length_a                   20.969(5)
_cell_length_b                   22.052(5)
_cell_length_c                   37.511(10)
_cell_measurement_temperature    90(1)
_cell_volume                     16706(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'SMART CCD 1000'
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            79993
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.0046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3769
_refine_ls_number_reflns         34570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1886P)^2^+117.8569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3147
_refine_ls_wR_factor_ref         0.3599
_reflns_number_gt                23303
_reflns_number_total             34570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0341914si20031020_055044.cif
_cod_data_source_block           CMCR.tpt.2nitrobenzene.H20
_cod_original_cell_volume        16705(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505322