Selective Templated Complexation of a Cylindrical Macrotricyclic Host with Neutral Guests: Three Cation-Controlled Switchable Processes
Tao Han; Chuan-Feng Chen; Journal of Organic Chemistry 72 (2007) 7287–7293; doi:10.1021/jo071195x

data_4024181
_publ_section_title
;
 Selective Templated Complexation of a Cylindrical Macrotricyclic
 Host with Neutral Guests: Three Cation-Controlled Switchable
 Processes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7287
_journal_page_last               7293
_journal_paper_doi               10.1021/jo071195x
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C78 H83 F12 K2 N1 O18 P2'
_chemical_formula_sum            'C78 H83 F12 K2 N O18 P2'
_chemical_formula_weight         1690.63
_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
_audit_creation_date             06-08-11
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                76.116(9)
_cell_angle_beta                 86.728(11)
_cell_angle_gamma                76.863(10)
_cell_formula_units_Z            2
_cell_length_a                   12.137(3)
_cell_length_b                   16.202(4)
_cell_length_c                   23.478(6)
_cell_measurement_reflns_used    10570
_cell_measurement_temperature    113
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     4364.6(19)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32966
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.765
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.19
_refine_diff_density_min         -0.88
_refine_ls_extinction_coef       1656.398
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1576
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1967
_refine_ls_R_factor_gt           0.1436
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 174. 51.4 119. 74.2 43.2 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1711
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1673
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                8364
_reflns_number_total             15172
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          20.86(10)
_oxford_structure_analysis_title '_R60708a'
_cod_data_source_file            jo071195x-File005.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C78 H83 F12 K2 N1 O18 P2'
_cod_database_code               4024181