Cyclobutylamine hemihydrate
Allan, D. R.; Acta Crystallographica Section E 62 (2006) o751–o752; doi:10.1107/S1600536806002327

data_2208100
_publ_section_title
;
 Cyclobutylamine hemihydrate
;
_journal_coeditor_code           JH2001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o751
_journal_page_last               o752
_journal_paper_doi               10.1107/S1600536806002327
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H9 N, 0.5H2 O'
_chemical_formula_moiety         'C4 H9 N, 0.5H2 O'
_chemical_formula_sum            'C8 H20 N2 O'
_chemical_formula_weight         80.13
_chemical_name_systematic
;
cyclobutylamine hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 97.369(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.048(6)
_cell_length_b                   5.209(2)
_cell_length_c                   14.489(6)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    205
_cell_measurement_theta_max      46
_cell_measurement_theta_min      8
_cell_volume                     1051.5(7)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS and PLATON (Spek, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      205
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'curved silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68130
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8565
_diffrn_reflns_theta_full        25.891
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         4.004
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1370
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1411
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000218
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[2.28T~o~(x)+0.243T~1~(x)+1.74T~2~(x)]
where T~i~ are the Chebychev polynomials and x=F~c~/F~max~
(Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0878
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1411
_reflns_number_total             2525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208100