Conformations of, and NHO hydrogen bond in, piperidine-1-valeric acid and its dihydrate
Dega-Szafran, Zofia; Katrusiak, Andrzej; Szafran, Mirosław; Journal of the Chemical Society, Perkin Transactions 2  (1999) 1967–; doi:10.1039/a901635j

data_7213046
_publ_section_title
;
 Conformations of, and NHO hydrogen bond in, piperidine-1-valeric acid and
 its dihydrate
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1967
_journal_paper_doi               10.1039/a901635j
_journal_year                    1999
_chemical_compound_source        'synthesized at Adam Mickiewicz University'
_chemical_formula_sum            'C10 H23 N O4'
_chemical_formula_weight         221.30
_chemical_name_common            '5-(N-piperidine)valeric acid dihydrate'
_space_group_IT_number           61
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.008(3)
_cell_length_b                   15.932(3)
_cell_length_c                   9.647(2)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      7
_cell_volume                     2460.4(8)
_computing_cell_refinement       KUMA
_computing_data_collection       'KUMA software'
_computing_data_reduction        KUMA-DATAPROC
_computing_molecular_graphics    XP-Siemens
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       KUMA-4
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0027
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1865
_diffrn_reflns_theta_max         65.11
_diffrn_reflns_theta_min         5.53
_diffrn_standards_decay_%        2.04
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.0058(22)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   0.894
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      0.901
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_obs          0.0612
_refine_ls_shift/esd_max         1.205
_refine_ls_shift/esd_mean        0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3108P)^2^+0.8976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2070
_refine_ls_wR_factor_obs         0.1973
_reflns_number_observed          1525
_reflns_number_total             1864
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901635jsup1.cif
_cod_data_source_block           pip2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.3108P)^2^+0.8976P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.3108P)^2^+0.8976P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C10 H23 N1 O4'
_cod_database_code               7213046