Crystal Engineering with Alicyclic β-Amino Acids: Construction of Hydrogen-Bonded Bilayers
Fábián, László; Kálmán, Alajos; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna Cs.; Crystal Growth & Design 5 (2005) 773–; doi:10.1021/cg0497997

data_4505018
_publ_section_title
;
 Crystal Engineering with Alicyclic \b-Amino Acids:&#x2009; Construction
 of Hydrogen-Bonded Bilayers
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              773
_journal_paper_doi               10.1021/cg0497997
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C8 H15 N O2'
_chemical_formula_sum            'C8 H15 N O2'
_chemical_formula_weight         157.21
_chemical_name_systematic
; 
 cis-2-aminocycloheptanecarboxylic acid
;
_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                101.50(1)
_cell_angle_beta                 96.17(1)
_cell_angle_gamma                106.25(2)
_cell_formula_units_Z            2
_cell_length_a                   5.134(1)
_cell_length_b                   6.317(1)
_cell_length_c                   13.468(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      24.97
_cell_volume                     404.68(12)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express'
_computing_data_reduction        'XCAD4 (Harms 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CU k\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3778
_diffrn_reflns_theta_full        74.98
_diffrn_reflns_theta_max         74.98
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'DATCOR (Reibenspies, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1654
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                1366
_reflns_number_total             1654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0497997si20040621_111010.cif
_cod_data_source_block           cmpd6
_cod_original_cell_volume        404.68(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505018