Pressure-induced polymorphism in cyclopropylamine
Lozano-Casal, Patricia; Allan, David R.; Parsons, Simon; Acta Crystallographica Section B 61 (2005) 717–723; doi:10.1107/S0108768105026327

data_2100339
_publ_section_title
;
 Pressure-induced polymorphism in cyclopropylamine
;
_journal_coeditor_code           WS5029
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              717
_journal_page_last               723
_journal_paper_doi               10.1107/S0108768105026327
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C3 H7 N'
_chemical_formula_sum            'C3 H7 N'
_chemical_formula_weight         57.10
_chemical_name_common            cyclopropylamine
_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                   5.0741(10)
_cell_length_b                   9.7594(10)
_cell_length_c                   13.305(2)
_cell_measurement_reflns_used    844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.58
_cell_volume                     658.87(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            371
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sortav
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.138
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0403P)^2^+0.2290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                344
_reflns_number_total             371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5029.cif
_cod_data_source_block           comb
_cod_original_cell_volume        658.89(19)
_cod_database_code               2100339