Synthesis and hydrogen-bond capabilities of an amino-pyridine functionalized cavitand
Christer Aakeröy; Nate Schultheiss; John Desper; CrystEngComm 9 (2007) 211–; doi:10.1039/b618728e

data_7202673
_publ_section_title
;
 Synthesis and hydrogen-bond capabilities of an amino-pyridine
 functionalized cavitand
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              211
_journal_paper_doi               10.1039/b618728e
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety
;
(C80 H80 N8 O8) (C7 H4 N2 O6)4 (C2 H3 N)2.45 (C2 H5 O)0.55
;
_chemical_formula_sum            'C114 H106.1 N18.45 O32.55'
_chemical_formula_weight         2255.37
_chemical_name_common
'3S (aminopyridyl)ethynylcavitand, NO22PhCOOH'
_chemical_name_systematic
;
3S (aminopyridyl)ethynylcavitand, NO22PhCOOH
;
_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                76.787(10)
_cell_angle_beta                 85.972(12)
_cell_angle_gamma                64.566(9)
_cell_formula_units_Z            2
_cell_length_a                   14.636(3)
_cell_length_b                   17.062(3)
_cell_length_c                   25.079(4)
_cell_measurement_reflns_used    1975
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.25
_cell_volume                     5503.2(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1944
_diffrn_reflns_av_sigmaI/netI    0.6566
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41304
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2359
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         24410
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.766
_refine_ls_R_factor_all          0.3967
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.3484
_reflns_number_gt                4410
_reflns_number_total             24410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618728e.txt
_cod_data_source_block           6
_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_cell_volume        5503.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C114 H106.10 N18.45 O32.55'
_cod_database_code               7202673