#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001456.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_2001456
loop_
_publ_author_name
'Barlow, R. B.'
'Howard, J. A. K.'
'Batsanov, A. S.'
'O'Shea, D.'
'Rathbone, D. L.'
_publ_section_title
;
 Structures of N-benzyl- and
 N-cyclohexylmethyl-4-(diphenylacetoxy)piperidines
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1502
_journal_page_last               1507
_journal_paper_doi               10.1107/S0108270193000174
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C27 H30 N1 O2,Br1'
_chemical_formula_sum            'C27 H30 Br N O2'
_chemical_formula_weight         480.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.906(3)
_cell_length_b                   9.826(3)
_cell_length_c                   28.039(8)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      13
_cell_volume                     2453.7(13)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       Wyckoff_(limited_ω)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1863
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.68
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.45
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1138
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F)+0.0005F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          1138
_reflns_number_total             1863
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha0113.cif
_cod_data_source_block           ha0113a_structure_1_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0005F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0005F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2454.0(10)
_cod_original_formula_sum        'C27 H30 Br1 N1 O2'
_cod_database_code               2001456
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br .6764(2) .6417(2) .92520(10) .0920(10)
N .1146(13) .5824(12) .9591(4) .042(5)
O(4) .3513(11) .3353(10) .9115(3) .053(4)
O(7) .5499(13) .2290(13) .9410(4) .090(6)
C(02) .0210(16) .5745(15) 1.0034(5) .053(6)
C(1) .0852(16) .7222(15) .9377(5) .051(6)
C(2) .2793(15) .5721(15) .9717(5) .040(6)
C(3) .3213(18) .4331(16) .9897(5) .053(6)
C(4) .2732(16) .3183(17) .9570(5) .044(6)
C(5) .1108(17) .3329(14) .9428(5) .042(6)
C(6) .0705(15) .4740(13) .9246(5) .039(5)
C(7) .488(2) .2861(16) .9082(6) .052(7)
C(21) .1524(12) .7484(10) .8882(3) .062(2)
C(22) .0686 .7221 .8472 .062(2)
C(23) .1309 .7457 .8023 .062(2)
C(24) .2771 .7955 .7984 .062(2)
C(25) .3609 .8217 .8394 .062(2)
C(26) .2986 .7981 .8843 .062(2)
C(91) .4643(9) .3133(11) .8201(3) .059(2)
C(92) .4288 .1881 .7995 .059(2)
C(93) .3407 .1832 .7584 .059(2)
C(94) .2882 .3035 .7379 .059(2)
C(95) .3237 .4287 .7585 .059(2)
C(96) .4118 .4336 .7996 .059(2)
C(8) .5686(14) .3217(12) .8623(4) .037(5)
C(81) .7148(9) .2464(11) .8549(3) .070(2)
C(82) .8342 .3186 .8349 .070(2)
C(83) .9700 .2529 .8257 .070(2)
C(84) .9864 .1151 .8365 .070(2)
C(85) .8671 .0430 .8565 .070(2)
C(86) .7313 .1087 .8657 .070(2)
H(C2A) .0331 .4883 1.0193 ?
H(O2B) .0480 .6462 1.0258 ?
H(O2C) -.0857 .5859 .9962 ?
H(8A) .5969 .4192 .8649 ?
H(1A) .1205 .7939 .9589 ?
H(1B) -.0246 .7386 .9353 ?
H(2A) .2922 .6477 .9969 ?
H(2B) .3444 .5954 .9434 ?
H(3B) .4332 .4270 .9950 ?
H(3C) .2803 .4207 1.0218 ?
H(4) .2932 .2324 .9712 ?
H(5A) .0714 .2543 .9193 ?
H(5B) .0515 .3194 .9728 ?
H(6A) .1347 .4913 .8978 ?
H(6B) -.0377 .4815 .9154 ?
H(22) -.0319 .6858 .8501 ?
H(23) .0719 .7255 .7741 ?
H(24) .3182 .8104 .7671 ?
H(25) .4607 .8556 .8361 ?
H(26) .3568 .8159 .9121 ?
H(92) .4650 .1050 .8127 ?
H(93) .3165 .0979 .7432 ?
H(94) .2280 .3015 .7090 ?
H(95) .2879 .5122 .7442 ?
H(96) .4363 .5193 .8137 ?
H(82) .8224 .4122 .8277 ?
H(83) 1.0522 .3027 .8117 ?
H(84) 1.0815 .0699 .8293 ?
H(85) .8811 -.0534 .8630 ?
H(86) .6513 .0560 .8790 ?
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(2) N C(6) 111.0(10) yes
C(2) N C(1) 109.0(10) yes
C(6) N C(1) 110.0(10) yes
C(2) N C(02) 110.0(10) yes
C(6) N C(02) 111.0(10) yes
C(1) N C(02) 106.0(10) yes
N C(1) C(21) 116.0(10) yes
N C(2) C(3) 112.0(10) yes
C(2) C(3) C(4) 114.0(10) yes
C(3) C(4) C(5) 111.0(10) yes
C(3) C(4) O(4) 108.0(10) yes
C(5) C(4) O(4) 103.0(10) yes
C(4) C(5) C(6) 114.0(10) yes
N C(6) C(5) 112.0(10) yes
C(4) O(4) C(7) 117.0(10) yes
O(4) C(7) O(7) 123(2) yes
O(4) C(7) C(8) 114.0(10) yes
O(7) C(7) C(8) 123(2) yes
C(7) C(8) C(81) 114.0(10) yes
C(7) C(8) C(91) 111.0(10) yes
C(81) C(8) C(91) 113.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N C(2) 1.51(2) yes
N C(02) 1.50(2) yes
N C(6) 1.49(2) yes
C(2) C(3) 1.50(2) yes
C(3) C(4) 1.52(2) yes
C(4) C(5) 1.51(2) yes
C(5) C(6) 1.52(2) yes
N C(1) 1.52(2) yes
C(4) O(4) 1.46(2) yes
O(4) C(7) 1.32(2) yes
C(7) O(7) 1.21(2) yes
C(7) C(8) 1.51(2) yes
C(1) C(21) 1.53(2) yes
C(8) C(81) 1.51(2) yes
C(8) C(91) 1.510(10) yes
