#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178379 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/01/4020123.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_4020123
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              1552
_journal_page_last               1557
_journal_paper_doi               10.1021/jo048117j
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H17 N O'
_chemical_formula_sum            'C18 H17 N O'
_chemical_formula_weight         263.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.5990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.20040(10)
_cell_length_b                   22.6060(5)
_cell_length_c                   8.51990(10)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1399.69(4)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16049
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       0.051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0496
_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)+(0.0500P)²+0.6292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2772
_reflns_number_total             3171
_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/c'
_cod_database_code               4020123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.23805(18) 0.12439(6) 0.25823(17) 0.0211(3) Uani 1 1 d . . .
C2 C 0.27826(18) 0.06365(6) 0.27599(18) 0.0221(3) Uani 1 1 d . . .
C3 C 0.3514(2) 0.03942(6) 0.17138(19) 0.0258(3) Uani 1 1 d . . .
H3 H 0.3822 -0.0014 0.1826 0.031 Uiso 1 1 calc R . .
C4 C 0.3799(2) 0.07378(7) 0.05142(19) 0.0276(3) Uani 1 1 d . . .
H4 H 0.4307 0.0564 -0.0177 0.033 Uiso 1 1 calc R . .
C5 C 0.3345(2) 0.13342(7) 0.03202(19) 0.0275(3) Uani 1 1 d . . .
H5 H 0.3520 0.1569 -0.0515 0.033 Uiso 1 1 calc R . .
C6 C 0.2633(2) 0.15846(6) 0.13618(19) 0.0256(3) Uani 1 1 d . . .
H6 H 0.2316 0.1992 0.1236 0.031 Uiso 1 1 calc R . .
C7 C 0.2273(2) 0.02491(6) 0.39109(19) 0.0251(3) Uani 1 1 d . . .
H7A H 0.3037 -0.0113 0.4253 0.030 Uiso 1 1 calc R . .
H7B H 0.2491 0.0464 0.5004 0.030 Uiso 1 1 calc R . .
C8 C 0.0263(2) 0.00872(6) 0.2872(2) 0.0277(3) Uani 1 1 d . . .
H8 H -0.0031 -0.0271 0.2215 0.033 Uiso 1 1 calc R . .
C9 C -0.1119(2) 0.04065(7) 0.2808(2) 0.0297(4) Uani 1 1 d . . .
H9 H -0.2325 0.0263 0.2071 0.036 Uiso 1 1 calc R . .
C10 C -0.0966(2) 0.09754(7) 0.3790(2) 0.0274(3) Uani 1 1 d . . .
H10A H -0.0090 0.0916 0.5056 0.033 Uiso 1 1 calc R . .
H10B H -0.2182 0.1068 0.3711 0.033 Uiso 1 1 calc R . .
C11 C -0.03280(19) 0.15080(6) 0.30993(19) 0.0250(3) Uani 1 1 d . . .
H11A H -0.0995 0.1506 0.1789 0.030 Uiso 1 1 calc R . .
H11B H -0.0667 0.1876 0.3510 0.030 Uiso 1 1 calc R . .
C12 C 0.27933(19) 0.17454(6) 0.52943(18) 0.0214(3) Uani 1 1 d . . .
C13 C 0.48201(19) 0.17655(6) 0.58540(18) 0.0222(3) Uani 1 1 d . . .
C14 C 0.5541(2) 0.21543(6) 0.5066(2) 0.0266(3) Uani 1 1 d . . .
H14 H 0.4743 0.2400 0.4114 0.032 Uiso 1 1 calc R . .
C15 C 0.7429(2) 0.21822(7) 0.5676(2) 0.0311(4) Uani 1 1 d . . .
H15 H 0.7920 0.2448 0.5140 0.037 Uiso 1 1 calc R . .
C16 C 0.8602(2) 0.18251(7) 0.7059(2) 0.0330(4) Uani 1 1 d . . .
H16 H 0.9892 0.1844 0.7462 0.040 Uiso 1 1 calc R . .
C17 C 0.7894(2) 0.14407(7) 0.7856(2) 0.0309(4) Uani 1 1 d . . .
H17 H 0.8698 0.1194 0.8803 0.037 Uiso 1 1 calc R . .
C18 C 0.6006(2) 0.14154(6) 0.72703(19) 0.0256(3) Uani 1 1 d . . .
H18 H 0.5524 0.1159 0.7837 0.031 Uiso 1 1 calc R . .
N1 N 0.16684(16) 0.15173(5) 0.36722(15) 0.0216(3) Uani 1 1 d . . .
O1 O 0.21980(14) 0.19289(5) 0.62913(13) 0.0274(3) Uani 1 1 d . . .
