Structures of piperazine, piperidine and morpholine
Parkin, Andrew; Oswald, Iain D. H.; Parsons, Simon; Acta Crystallographica Section B 60 (2004) 219–227; doi:10.1107/S0108768104003672

data_2102304
_publ_section_title
;
 Structures of piperazine, piperidine and morpholine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              219
_journal_page_last               227
_journal_paper_doi               10.1107/S0108768104003672
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         ' C4 H9 N1 O1 '
_chemical_formula_sum            'C4 H9 N O'
_chemical_formula_weight         87.12
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2311(5)
_cell_length_b                   8.2292(7)
_cell_length_c                   11.1370(10)
_cell_measurement_reflns_used    3398
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     479.42(7)
_computing_cell_refinement
;
 SAINT (Bruker-AXS, 2002)
;
_computing_data_collection
;
 SMART (Bruker-AXS, 2002)
;
_computing_data_reduction
;
 SAINT (Bruker-AXS, 2002)
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al 1993)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
 SHELXTL (Sheldrick, 1997a)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type
;
Bruker SMART
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4211
_diffrn_reflns_theta_full        27.322
_diffrn_reflns_theta_max         28.685
_diffrn_reflns_theta_min         3.078
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Siemens, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       ' cylinder '
_exptl_crystal_F_000             192.000
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       17.E1(3)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1148
_refine_ls_hydrogen_treatment    noref/refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         699
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000859
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = SHELXL 97 (Sheldrick, 1997)
w = 1/[sigma^2^(F~o~^2^) + (0.03P)^2^ + 0.15P],
where P=1/2max(F^2^~o~,0)+2/3F~c~^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1057
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                655
_reflns_number_total             703
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            av5005.cif
_cod_data_source_block           c4h9no
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C4 H9 N1 O1 '
_cod_database_code               2102304