#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:18:07 +0100 (lun 21 de mar de 2016) $
#$Revision: 178379 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/01/4020128.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_4020128
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         '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                 116.974(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6421(5)
_cell_length_b                   7.4495(4)
_cell_length_c                   14.4893(7)
_cell_measurement_reflns_used    3398
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1408.51(11)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        ' DENZO (Otwinowski and Minor, 1997)'
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17738
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.12
_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  0.9848
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.031(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   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0441
_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)+(0.0524P)²+0.0779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2082
_reflns_number_total             3219
_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               4020128
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 0.18871(10) -0.0622(2) 0.10700(10) 0.0234(3) Uani 1 1 d . . .
C2 C 0.16811(10) -0.2391(2) 0.07448(10) 0.0237(3) Uani 1 1 d . . .
C3 C 0.18995(11) -0.2947(2) -0.00514(11) 0.0284(4) Uani 1 1 d . . .
C4 C 0.22959(11) -0.1767(2) -0.05082(11) 0.0310(4) Uani 1 1 d . . .
C5 C 0.24844(12) -0.0005(2) -0.01857(12) 0.0320(4) Uani 1 1 d . . .
C6 C 0.22775(11) 0.0568(2) 0.06085(11) 0.0284(4) Uani 1 1 d . . .
C7 C 0.17848(15) -0.5102(2) 0.17306(14) 0.0393(4) Uani 1 1 d . . .
C8 C 0.12592(11) -0.3665(2) 0.12481(11) 0.0278(4) Uani 1 1 d . . .
C9 C 0.02158(12) -0.3251(2) 0.11673(13) 0.0341(4) Uani 1 1 d . . .
C10 C 0.01866(12) -0.1695(2) 0.18408(12) 0.0314(4) Uani 1 1 d . . .
C11 C 0.05713(11) 0.0060(2) 0.16356(12) 0.0282(4) Uani 1 1 d . . .
C12 C 0.23726(11) 0.0538(2) 0.28292(11) 0.0247(3) Uani 1 1 d . . .
C13 C 0.34806(11) 0.0253(2) 0.31226(11) 0.0284(4) Uani 1 1 d . . .
C14 C 0.38647(12) -0.1380(3) 0.30127(12) 0.0344(4) Uani 1 1 d . . .
C15 C 0.49124(13) -0.1630(3) 0.34029(13) 0.0454(5) Uani 1 1 d . . .
C16 C 0.55713(14) -0.0225(3) 0.38870(14) 0.0521(6) Uani 1 1 d . . .
C17 C 0.51923(14) 0.1403(3) 0.39878(14) 0.0516(5) Uani 1 1 d . . .
C18 C 0.41542(13) 0.1649(3) 0.36218(12) 0.0384(4) Uani 1 1 d . . .
N1 N 0.16564(9) -0.00093(17) 0.18800(9) 0.0245(3) Uani 1 1 d . . .
O1 O 0.21220(8) 0.12300(15) 0.34501(8) 0.0324(3) Uani 1 1 d . . .
H3 H 0.1789(11) -0.417(2) -0.0286(11) 0.025(4) Uiso 1 1 d . . .
H4 H 0.2442(12) -0.219(2) -0.1069(13) 0.035(4) Uiso 1 1 d . . .
H5 H 0.2727(12) 0.081(2) -0.0531(12) 0.034(4) Uiso 1 1 d . . .
H6 H 0.2404(13) 0.178(3) 0.0846(13) 0.035(4) Uiso 1 1 d . . .
H7A H 0.2476(16) -0.536(3) 0.1792(13) 0.046(5) Uiso 1 1 d . . .
H7B H 0.1506(14) -0.599(3) 0.2063(14) 0.051(5) Uiso 1 1 d . . .
H9A H -0.0267(13) -0.295(2) 0.0433(14) 0.038(4) Uiso 1 1 d . . .
H9B H -0.0027(14) -0.435(3) 0.1362(13) 0.040(5) Uiso 1 1 d . . .
H10A H -0.0531(14) -0.154(2) 0.1720(12) 0.039(4) Uiso 1 1 d . . .
H10B H 0.0610(13) -0.200(2) 0.2602(13) 0.034(4) Uiso 1 1 d . . .
H11A H 0.0179(12) 0.040(2) 0.0889(13) 0.030(4) Uiso 1 1 d . . .
H11B H 0.0484(12) 0.101(2) 0.2084(12) 0.030(4) Uiso 1 1 d . . .
H14 H 0.3395(14) -0.234(3) 0.2681(14) 0.046(5) Uiso 1 1 d . . .
H15 H 0.5186(16) -0.284(3) 0.3321(15) 0.059(6) Uiso 1 1 d . . .
H16 H 0.6322(17) -0.046(3) 0.4184(16) 0.064(6) Uiso 1 1 d . . .
H17 H 0.5649(17) 0.238(3) 0.4332(16) 0.063(6) Uiso 1 1 d . . .
H18 H 0.3862(14) 0.283(3) 0.3689(13) 0.043(5) Uiso 1 1 d . . .
