#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001472
loop_
_publ_author_name
'Igonin, V. A.'
'Lindeman, S. V.'
'Struchkov, Yu. T.'
'Huipe-Nave, E.'
'Mendoza, V.'
_publ_section_title
;
 Structure of
 3-(3,5-dimethylpiperidino)-N-(p-chlorophenyl)succinimide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1536
_journal_page_last               1537
_journal_paper_doi               10.1107/S0108270193001908
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H21 Cl N2 O2'
_chemical_formula_weight         320.8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.75(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.804(3)
_cell_length_b                   6.472(2)
_cell_length_c                   29.075(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1651.0(10)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6095
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-1.8
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_obs   2.16
_refine_ls_hydrogen_treatment
'H atoms refined isotropically with fixed U~iso~ = 0.05 \%A^2^'
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1176
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.333
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1176
_reflns_number_total             5773
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            vs1003.cif
_cod_data_source_block           vs1003_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1651.0(3)
_cod_original_formula_sum        'C17 H21 Cl1 N2 O2'
_cod_database_code               2001472
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) .2122(3) .2497(4) .05770(10) .0430(10)
O(1) .3922(6) -.4067(9) .2281(2) .031(2)
O(2) .0428(6) .0606(10) .2712(2) .037(2)
N(1) .1881(7) -.1111(10) .3580(2) .024(2)
N(2) .2200(6) -.1508(10) .2406(2) .021(2)
C(1) .1974(9) -.2382(15) .3999(3) .025(2)
C(2) .2038(10) -.1125(14) .4431(3) .033(3)
C(3) .3433(10) .0288(14) .4441(3) .033(3)
C(4) .3469(9) .1567(14) .4001(3) .031(3)
C(5) .3275(9) .0162(14) .3577(3) .026(3)
C(6) .3071(8) -.3249(12) .2535(3) .024(3)
C(7) .2746(10) -.3854(13) .3010(3) .029(3)
C(8) .1555(9) -.2278(15) .3166(3) .027(3)
C(9) .1281(8) -.0859(14) .2747(3) .027(3)
C(10) .2162(9) -.0529(13) .1967(3) .024(3)
C(11) .2756(9) .1433(12) .1920(3) .025(3)
C(12) .2724(8) .2387(15) .1511(3) .027(3)
C(13) .2113(9) .1334(14) .1123(3) .031(3)
C(14) .1502(9) -.0647(13) .1148(3) .025(3)
C(15) .1520(8) -.1590(14) .1576(3) .026(3)
C(16) .2134(12) -.259(2) .4854(3) .046(3)
C(17) .4914(9) .2846(15) .3999(3) .034(3)
H1a .096(9) -.321(13) .400(3) ?
H1b .284(9) -.341(14) .396(3) ?
H2 .110(9) -.015(14) .447(3) ?
H3a .342(9) .130(14) .473(3) ?
H3b .434(9) -.068(14) .448(3) ?
H4 .270(9) .242(15) .400(3) ?
H5a .334(9) .096(14) .325(3) ?
H5b .433(9) -.070(14) .358(3) ?
H7a .368(10) -.383(14) .319(3) ?
H7b .234(10) -.525(15) .302(3) ?
H8 .067(9) -.280(15) .318(3) ?
H11 .309(9) .212(15) .221(3) ?
H12 .309(9) .377(14) .145(3) ?
H14 .114(9) -.133(14) .086(3) ?
H15 .104(9) -.285(14) .162(3) ?
H16a .120(9) -.336(14) .485(3) ?
H16b .317(10) -.332(14) .495(3) ?
H16c .224(10) -.180(14) .511(3) ?
H17a .499(9) .371(14) .369(3) ?
H17b .502(9) .386(14) .428(3) ?
H17c .568(9) .203(15) .403(3) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) N(1) C(5) 109.1(6) yes
C(1) N(1) C(8) 113.3(7) yes
C(5) N(1) C(8) 113.5(6) yes
C(6) N(2) C(9) 112.9(6) yes
C(6) N(2) C(10) 124.9(7) yes
C(9) N(2) C(10) 122.1(6) yes
N(1) C(1) C(2) 112.9(7) yes
C(1) C(2) C(3) 108.4(7) yes
C(1) C(2) C(16) 109.3(8) yes
C(3) C(2) C(16) 111.1(7) yes
C(2) C(3) C(4) 112.3(7) yes
C(3) C(4) C(5) 110.1(7) yes
C(3) C(4) C(17) 112.0(7) yes
C(5) C(4) C(17) 111.0(7) yes
N(1) C(5) C(4) 111.4(7) yes
O(1) C(6) N(2) 122.8(7) yes
O(1) C(6) C(7) 128.7(7) yes
N(2) C(6) C(7) 108.5(7) yes
C(6) C(7) C(8) 106.5(7) yes
N(1) C(8) C(7) 119.9(6) yes
N(1) C(8) C(9) 111.1(7) yes
C(7) C(8) C(9) 103.2(6) yes
O(2) C(9) N(2) 124.6(7) yes
O(2) C(9) C(8) 126.6(7) yes
N(2) C(9) C(8) 108.8(7) yes
N(2) C(10) C(11) 121.0(7) yes
N(2) C(10) C(15) 119.1(7) yes
C(11) C(10) C(15) 119.9(7) yes
C(10) C(11) C(12) 121.9(8) yes
C(11) C(12) C(13) 118.3(9) yes
Cl(1) C(13) C(12) 119.6(7) yes
Cl(1) C(13) C(14) 118.2(6) yes
C(12) C(13) C(14) 122.2(8) yes
C(13) C(14) C(15) 118.5(8) yes
C(10) C(15) C(14) 119.0(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(13) 1.758(9) yes
O(1) C(6) 1.220(10) yes
O(2) C(9) 1.210(10) yes
N(1) C(1) 1.470(10) yes
N(1) C(5) 1.480(10) yes
N(1) C(8) 1.430(10) yes
N(2) C(6) 1.400(10) yes
N(2) C(9) 1.400(10) yes
N(2) C(10) 1.420(10) yes
C(1) C(2) 1.500(10) yes
C(2) C(3) 1.530(10) yes
C(2) C(16) 1.550(10) yes
C(3) C(4) 1.530(10) yes
C(4) C(5) 1.530(10) yes
C(4) C(17) 1.520(10) yes
C(6) C(7) 1.490(10) yes
C(7) C(8) 1.560(10) yes
C(8) C(9) 1.530(10) yes
C(10) C(15) 1.410(10) yes
C(11) C(12) 1.340(10) yes
C(12) C(13) 1.390(10) yes
C(13) C(14) 1.390(10) yes
C(14) C(15) 1.380(10) yes
