#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001637.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_2001637
loop_
_publ_author_name
'Jones, P. G.'
'Laue, T.'
'Hopf, H.'
_publ_section_title
;
 (--)-(S)-α-Phenylethylammonium
 (--)-(R)-[2.2]paracyclophane-4-carboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1195
_journal_page_last               1197
_journal_paper_doi               10.1107/S0108270192010527
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C25 H27 N O2'
_chemical_formula_weight         373.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           SHELXTL-Plus
_cell_angle_alpha                90
_cell_angle_beta                 128.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.343(9)
_cell_length_b                   6.453(3)
_cell_length_c                   17.683(6)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    178
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2085.2(17)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3380
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       Tablet
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.7
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     255
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.00025F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2835
_reflns_number_total             3284
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            mu1020.cif
_cod_data_source_block           mu1020_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00025F^2^]' 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)+0.00025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2085.0(10)
_cod_original_formula_sum        'C25 H27 N1 O2'
_cod_database_code               2001637
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .4678(2) .7722(8) .8445(2) .767(18)
C(2) .42610(10) .8614(5) .73980(10) .328(10)
C(3) .46370(10) .8113(4) .69660(10) .261(8)
C(4) .45580(10) .6191(4) .65380(10) .240(8)
C(5) .51380(10) .5431(5) .65780(10) .294(9)
C(6) .57740(10) .6599(5) .69920(10) .341(9)
C(7) .57540(10) .8671(5) .71810(10) .354(9)
C(8) .51970(10) .9404(4) .71780(10) .481(11)
C(9) .64940(10) .5533(6) .7402(2) .481(11)
C(10) .70030(10) .5255(7) .8536(2) .598(13)
C(11) .66010(10) .5620(5) .89390(10) .392(9)
C(12) .66090(10) .7536(5) .92910(10) .451(11)
C(13) .60300(10) .8155(5) .92710(10) .484(13)
C(14) .54280(10) .6864(5) .88820(10) .449(12)
C(15) .55030(10) .4820(5) .87290(10) .406(10)
C(16) .60910(10) .4188(5) .87700(10) .390(10)
C(17) .38850(10) .4875(4) .60850(10) .240(8)
O(1) .39590(10) .3000 .62730(10) .357(7)
O(2) .32750(10) .5806(3) .55110(10) .319(6)
C(1') .18760(10) .5670(5) .58030(10) .300(9)
C(2') .11080(10) .5155(6) .54540(10) .464(11)
C(3') .24640(10) .4731(5) .67850(10) .294(9)
C(4') .27420(10) .2770(5) .68950(10) .377(11)
C(5') .32500(10) .1921(5) .7817(2) .452(12)
C(6') .34770(10) .3054(6) .86220(10) .498(12)
C(7') .32010(10) .4998(6) .85180(10) .552(13)
C(8') .26980(10) .5848(5) .76000(10) .433(11)
N(1) .19410(10) .5004(4) .50510(10) .255(7)
H(1A) .4738 .8816 .8857 1.000
H(1B) .4388 .6656 .8439 1.000
H(2A) .3776 .8039 .6989 .430
H(2B) .4217 1.0091 .7407 .430
H(5) .5098 .4092 .6314 .380
H(7) .6130 .9594 .7315 .440
H(8) .5195 1.0834 .7326 .410
H(9A) .6389 .4199 .7101 .630
H(9B) .6749 .6334 .7238 .630
H(10A) .7194 .3869 .8697 .800
H(10B) .7410 .6193 .8834 .800
H(12) .7019 .8443 .9552 .560
H(13) .6041 .9484 .9524 .600
H(15) .5143 .3832 .8596 .520
H(16) .6145 .2761 .8670 .500
H(1A') .1935 .7148 .5866 .390
H(2A') .0735 .5725 .4826 .630
H(2B') .1044 .5662 .5907 .630
H(2C') .1072 .3670 .5424 .630
H(4') .2581 .1994 .6331 .480
H(5') .3437 .0550 .7885 .560
H(6') .3830 .2483 .9256 .620
H(7') .3359 .5779 .9080 .680
H(8') .2503 .7209 .7526 .550
H(1C) .2403 .5173 .5264 .330
H(1D) .1801 .3682 .4863 .330
H(1E) .1640 .5857 .4548 .330
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) C(1) C(14) 114.1(3) yes
C(2) C(3) C(4) 122.5(2) yes
C(4) C(3) C(8) 117.4(2) yes
C(3) C(4) C(17) 121.9(2) yes
C(4) C(5) C(6) 121.1(3) yes
C(5) C(6) C(9) 120.3(3) yes
C(6) C(7) C(8) 120.1(2) yes
C(6) C(9) C(10) 113.1(2) yes
C(10) C(11) C(12) 121.1(3) yes
C(12) C(11) C(16) 117.6(3) yes
C(12) C(13) C(14) 120.5(3) yes
C(1) C(14) C(15) 119.9(3) yes
C(14) C(15) C(16) 120.8(3) yes
C(4) C(17) O(1) 118.9(2) yes
O(1) C(17) O(2) 125.1(2) yes
C(2') C(1') N(1) 108.8(2) yes
C(1') C(3') C(4') 122.7(2) yes
C(4') C(3') C(8') 119.0(2) yes
C(4') C(5') C(6') 119.8(3) yes
C(6') C(7') C(8') 120.1(3) yes
C(1) C(2) C(3) 112.8(2) yes
C(2) C(3) C(8) 118.6(2) yes
C(3) C(4) C(5) 118.9(2) yes
C(5) C(4) C(17) 119.1(2) yes
C(5) C(6) C(7) 117.5(2) yes
C(7) C(6) C(9) 121.0(2) yes
C(3) C(8) C(7) 121.4(3) yes
C(9) C(10) C(11) 112.5(2) yes
C(10) C(11) C(16) 119.9(3) yes
C(11) C(12) C(13) 120.5(3) yes
C(1) C(14) C(13) 121.7(3) yes
C(13) C(14) C(15) 117.2(3) yes
C(11) C(16) C(15) 120.3(3) yes
C(4) C(17) O(2) 115.9(2) yes
C(2') C(1') C(3') 111.9(2) yes
C(3') C(1') N(1) 112.6(2) yes
C(1') C(3') C(8') 118.3(2) yes
C(3') C(4') C(5') 120.5(2) yes
C(5') C(6') C(7') 120.0(2) yes
C(3') C(8') C(7') 120.5(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 157.0(4) yes
C(2) C(3) 151.4(4) yes
C(3) C(8) 139.0(3) yes
C(4) C(17) 150.5(3) yes
C(6) C(7) 138.5(4) yes
C(7) C(8) 138.2(4) yes
C(10) C(11) 150.8(4) yes
C(11) C(16) 138.5(4) yes
C(13) C(14) 139.3(4) yes
C(15) C(16) 139.2(4) yes
C(17) O(2) 127.2(2) yes
C(1') C(3') 151.7(2) yes
C(3') C(4') 137.9(4) yes
C(4') C(5') 139.9(3) yes
C(6') C(7') 136.9(5) yes
C(1) C(14) 151.1(5) yes
C(3) C(4) 140.4(4) yes
C(4) C(5) 139.9(3) yes
C(5) C(6) 139.9(3) yes
C(6) C(9) 151.9(4) yes
C(9) C(10) 158.1(3) yes
C(11) C(12) 138.0(5) yes
C(12) C(13) 138.9(5) yes
C(14) C(15) 137.8(5) yes
C(17) O(1) 123.8(3) yes
C(1') C(2') 152.8(3) yes
C(1') N(1) 149.0(3) yes
C(3') C(8') 138.4(4) yes
C(5') C(6') 138.0(4) yes
C(7') C(8') 139.4(3) yes
