#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060267.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_4060267
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034278m
_journal_year                    2004
_chemical_formula_sum            'C10 H10 O'
_chemical_formula_weight         146.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.535(13)
_cell_angle_beta                 93.380(15)
_cell_angle_gamma                103.536(13)
_cell_formula_units_Z            3
_cell_length_a                   8.227(7)
_cell_length_b                   8.769(8)
_cell_length_c                   8.920(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     569.9(9)
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2855
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       0.146(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0685P)²+0.1248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                1743
_reflns_number_total             1937
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               4060267
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.11636(12) 0.70809(12) 0.74857(12) 0.0294(3) Uani 1 1 d U . .
C1 C 0.16749(18) 0.73393(18) 0.60538(18) 0.0289(4) Uani 1 1 d U . .
H1A H 0.2536 0.6761 0.5536 0.035 Uiso 1 1 calc R . .
C2 C 0.03142(18) 0.74032(17) 0.48993(17) 0.0275(4) Uani 1 1 d U . .
H2A H -0.0366 0.6214 0.4190 0.033 Uiso 1 1 calc R . .
H2B H 0.0854 0.7921 0.4178 0.033 Uiso 1 1 calc R . .
C3 C -0.08572(17) 0.84219(16) 0.57697(16) 0.0229(3) Uani 1 1 d U . .
C4 C -0.25252(18) 0.80417(17) 0.50132(17) 0.0273(4) Uani 1 1 d U . .
H4A H -0.2914 0.7133 0.3950 0.033 Uiso 1 1 calc R . .
C5 C -0.36279(18) 0.89595(19) 0.57770(19) 0.0309(4) Uani 1 1 d U . .
H5A H -0.4752 0.8686 0.5234 0.037 Uiso 1 1 calc R . .
C6 C -0.30787(18) 1.02781(18) 0.73384(19) 0.0300(4) Uani 1 1 d U . .
H6A H -0.3821 1.0916 0.7872 0.036 Uiso 1 1 calc R . .
C7 C -0.14278(18) 1.06532(17) 0.81128(17) 0.0258(3) Uani 1 1 d U . .
H7A H -0.1056 1.1543 0.9188 0.031 Uiso 1 1 calc R . .
C8 C -0.03055(16) 0.97509(16) 0.73446(16) 0.0218(3) Uani 1 1 d U . .
C9 C 0.14879(17) 1.02115(17) 0.82087(17) 0.0259(4) Uani 1 1 d U . .
H9A H 0.2201 1.1154 0.7985 0.031 Uiso 1 1 calc R . .
H9B H 0.1493 1.0645 0.9411 0.031 Uiso 1 1 calc R . .
C10 C 0.22597(18) 0.87336(18) 0.76916(18) 0.0287(4) Uani 1 1 d U . .
H10A H 0.3475 0.9002 0.8169 0.034 Uiso 1 1 calc R . .
O2 O 0.3455(2) 0.6041(3) 1.2773(2) 0.0310(5) Uani 0.50 1 d PU . .
C11 C 0.2282(19) 0.4742(18) 1.1314(14) 0.0260(18) Uani 0.50 1 d PU . .
H11A H 0.1100 0.4520 1.1400 0.031 Uiso 0.50 1 d PR . .
C12 C 0.2620(11) 0.5036(11) 0.9760(11) 0.0227(12) Uani 0.50 1 d PU . .
H12A H 0.2415 0.6104 0.9872 0.027 Uiso 0.50 1 d PR . .
H12B H 0.1895 0.4148 0.8785 0.027 Uiso 0.50 1 d PR . .
C13 C 0.446(2) 0.5147(13) 0.954(2) 0.0220(14) Uani 0.50 1 d PU . .
C14 C 0.5130(15) 0.5830(7) 0.8445(13) 0.0279(14) Uani 0.50 1 d PU . .
H14A H 0.4460 0.6364 0.7997 0.033 Uiso 0.50 1 d PR . .
C15 C 0.6854(14) 0.583(2) 0.8088(17) 0.028(2) Uani 0.50 1 d PU . .
H15A H 0.7225 0.6176 0.7235 0.033 Uiso 0.50 1 d PR . .
C16 C 0.7810(19) 0.5162(17) 0.8915(15) 0.0264(18) Uani 0.50 1 d PU . .
H16A H 0.8903 0.5100 0.8618 0.032 Uiso 0.50 1 d PR . .
C17 C 0.7134(13) 0.4623(11) 0.9994(13) 0.0296(15) Uani 0.50 1 d PU . .
H17A H 0.7898 0.4328 1.0622 0.036 Uiso 0.50 1 d PR . .
C18 C 0.549(2) 0.4525(13) 1.033(2) 0.0236(15) Uani 0.50 1 d PU . .
C19 C 0.4834(14) 0.3717(8) 1.1450(12) 0.0241(12) Uani 0.50 1 d PU . .
H19A H 0.5681 0.4104 1.2403 0.029 Uiso 0.50 1 d PR . .
H19B H 0.4642 0.2498 1.0879 0.029 Uiso 0.50 1 d PR . .
C20 C 0.3396(15) 0.414(2) 1.2083(17) 0.0270(16) Uani 0.50 1 d PU . .
H20A H 0.2836 0.3510 1.2666 0.032 Uiso 0.50 1 d PR . .
