Different forms of antiparallel stacking of hydrogen-bonded antidromic rings in the solid state: polymorphism with virtually the same unit cell and two-dimensional isostructurality with alternating layers
Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Cs. Gyarmati, Zsuzsanna; Acta Crystallographica Section B 60 (2004) 755–762; doi:10.1107/S0108768104024553

data_2102660
_publ_section_title
;
 Different forms of antiparallel stacking of hydrogen-bonded antidromic
 rings in the solid state: polymorphism with virtually the same unit
 cell and two-dimensional isostructurality with alternating layers
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              755
_journal_page_last               762
_journal_paper_doi               10.1107/S0108768104024553
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C8 H15 N1 O2'
_chemical_formula_sum            'C8 H15 N O2'
_chemical_formula_weight         157.21
_chemical_name_systematic
;
 trans-2-hydroxy-cycloheptanecarboxamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   8.2480(10)
_cell_length_b                   19.679(3)
_cell_length_c                   10.5810(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.17
_cell_measurement_theta_min      15.38
_cell_volume                     1717.4(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           'MO k\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6109
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.8755
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'DATCOR (Reibenspies, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0453
_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          0.1298
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1666
_reflns_number_total             2969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de5011.cif
_cod_data_source_block           bg93a
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C8 H15 N1 O2'
_cod_database_code               2102660