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_7202674
_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
;
(C5 H8 O4)2 (C80 H80 N8 O8) (C8 H10)1.2 (C2 H3 N)
;
_chemical_formula_sum            'C101.6 H111 N9 O16'
_chemical_formula_weight         1714.19
_chemical_name_common
'NS6S (6-amino-3-pyridyl)ethynyl cavitand, glutaric acid'
_chemical_name_systematic
;
NS6S (6-amino-3-pyridyl)ethynyl cavitand, glutaric acid
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7783(9)
_cell_length_b                   24.5634(18)
_cell_length_c                   29.317(2)
_cell_measurement_reflns_used    9387
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.20
_cell_volume                     9202.0(11)
_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      85(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48646
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3646
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11429
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.3114
_reflns_number_gt                6279
_reflns_number_total             11429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618728e.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        9202.1(11)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C101.60 H111 N9 O16'
_cod_database_code               7202674