Cylopentylamine monohydrate
Allan, D. R.; Acta Crystallographica Section E 62 (2006) o1064–o1066; doi:10.1107/S1600536806005198

data_2208367
_publ_section_title
;
 Cylopentylamine monohydrate
;
_journal_coeditor_code           JH6043
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1064
_journal_page_last               o1066
_journal_paper_doi               10.1107/S1600536806005198
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C5 H11 N, H2 O'
_chemical_formula_moiety         'C5 H11 N, H2 O'
_chemical_formula_sum            'C5 H13 N O'
_chemical_formula_weight         103.16
_chemical_name_systematic
;
Cylopentylamine monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 102.614(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.969(4)
_cell_length_b                   4.7125(13)
_cell_length_c                   11.005(3)
_cell_measurement_reflns_used    445
_cell_measurement_temperature    205
_cell_measurement_theta_max      43
_cell_measurement_theta_min      8
_cell_volume                     656.4(3)
_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 0.973
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'curved silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68130
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5211
_diffrn_reflns_theta_full        25.541
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         4.251
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1305
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         875
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000506
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Modified Chebychev polynomial (Watkin, 1994; Prince, 1982)
with the coefficients 2.88, -1.06, 1.90
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0628
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                875
_reflns_number_total             1573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh6043.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208367