#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:18:07 +0100 (lun 21 de mar de 2016) $
#$Revision: 178379 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/01/4020129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020129
loop_
_publ_author_name
'Maryiam Qadir'
'Jonathan Cobb'
'Peter W. Sheldrake'
'Neil Whittall'
'Andrew J. P. White'
'King Kuok (Mimi) Hii'
'Peter N. Horton'
'Michael B. Hursthouse'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1545
_journal_page_last               1551
_journal_paper_doi               10.1021/jo048118b
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C17 H15 N O'
_chemical_formula_sum            'C17 H15 N O'
_chemical_formula_weight         249.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2478(3)
_cell_length_b                   10.1404(2)
_cell_length_c                   12.6013(3)
_cell_measurement_reflns_used    2843
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1304.08(6)
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12410
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.16
_refine_ls_extinction_coef       0.046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.3716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                2498
_reflns_number_total             2927
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.24689(10) 0.07313(10) 0.19486(8) 0.0159(2) Uani 1 1 d . . .
C2 C 1.33722(10) -0.02155(10) 0.16824(8) 0.0159(2) Uani 1 1 d . . .
C3 C 1.43232(10) -0.06186(11) 0.24736(9) 0.0184(2) Uani 1 1 d . . .
C4 C 1.43783(11) -0.01054(11) 0.35000(9) 0.0206(3) Uani 1 1 d . . .
C5 C 1.34703(11) 0.08329(11) 0.37498(9) 0.0206(3) Uani 1 1 d . . .
C6 C 1.25207(11) 0.12544(11) 0.29703(9) 0.0187(2) Uani 1 1 d . . .
C7 C 1.32789(11) -0.08080(11) 0.05797(8) 0.0186(2) Uani 1 1 d . . .
C8 C 1.33919(11) 0.01689(12) -0.03092(9) 0.0223(3) Uani 1 1 d . . .
C9 C 1.28870(11) 0.13656(12) -0.03965(9) 0.0238(3) Uani 1 1 d . . .
C10 C 1.20393(12) 0.20647(12) 0.03296(9) 0.0220(3) Uani 1 1 d . . .
C11 C 1.02035(10) 0.12266(10) 0.12415(8) 0.0173(2) Uani 1 1 d . . .
C12 C 0.96903(10) 0.03085(11) 0.20390(8) 0.0181(2) Uani 1 1 d . . .
C13 C 0.87024(11) 0.07720(12) 0.26268(9) 0.0237(3) Uani 1 1 d . . .
C14 C 0.81499(13) -0.00494(14) 0.33418(10) 0.0304(3) Uani 1 1 d . . .
C15 C 0.85514(13) -0.13515(13) 0.34501(10) 0.0304(3) Uani 1 1 d . . .
C16 C 0.95145(12) -0.18275(12) 0.28460(10) 0.0275(3) Uani 1 1 d . . .
C17 C 1.00906(11) -0.09999(11) 0.21470(9) 0.0221(3) Uani 1 1 d . . .
N1 N 1.15181(9) 0.12112(9) 0.11339(7) 0.0174(2) Uani 1 1 d . . .
O1 O 0.94441(8) 0.19417(8) 0.06950(7) 0.0242(2) Uani 1 1 d . . .
H3 H 1.4975(13) -0.1296(13) 0.2298(10) 0.020(3) Uiso 1 1 d . . .
H4 H 1.5058(14) -0.0396(14) 0.4046(11) 0.027(3) Uiso 1 1 d . . .
H5 H 1.3546(14) 0.1232(14) 0.4471(11) 0.028(4) Uiso 1 1 d . . .
H6 H 1.1884(13) 0.1939(13) 0.3129(10) 0.021(3) Uiso 1 1 d . . .
H7A H 1.3993(12) -0.1493(13) 0.0543(9) 0.016(3) Uiso 1 1 d . . .
H7B H 1.2424(15) -0.1279(14) 0.0437(11) 0.028(4) Uiso 1 1 d . . .
H8 H 1.3898(15) -0.0157(14) -0.0895(12) 0.031(4) Uiso 1 1 d . . .
H9 H 1.3049(15) 0.1886(15) -0.1014(13) 0.037(4) Uiso 1 1 d . . .
H10A H 1.2528(14) 0.2813(15) 0.0709(11) 0.027(3) Uiso 1 1 d . . .
H10B H 1.1298(13) 0.2432(14) -0.0078(10) 0.022(3) Uiso 1 1 d . . .
H13 H 0.8404(14) 0.1683(15) 0.2517(11) 0.029(4) Uiso 1 1 d . . .
H14 H 0.7447(16) 0.0281(16) 0.3753(13) 0.038(4) Uiso 1 1 d . . .
H15 H 0.8149(16) -0.1952(17) 0.3932(13) 0.042(4) Uiso 1 1 d . . .
H16 H 0.9792(14) -0.2754(15) 0.2903(11) 0.030(4) Uiso 1 1 d . . .
H17 H 1.0771(14) -0.1344(14) 0.1718(11) 0.026(3) Uiso 1 1 d . . .
