#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004112.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_2004112
loop_
_publ_author_name
'Schaefer, W. P.'
'Abulū, J.'
_publ_section_title
;
 An Indanyl Precursor to a Chiral Spiro Compound
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2364
_journal_page_last               2366
_journal_paper_doi               10.1107/S0108270195005609
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H16'
_chemical_formula_weight         232.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.758(5)
_cell_length_b                   5.3910(10)
_cell_length_c                   16.844(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      11.4
_cell_volume                     1247.6(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents
'0.010 for 155 duplicates; GOF 1.01 for 1781 reflections'
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7190
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        'within statistical expectations'
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       'triangular prism (irregular)'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.95E-6(22)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   2.95
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1781
_refine_ls_R_factor_obs
'0.050 for all F^2^ > 0, 0.044 for all F^2^ > 3\s(F^2^)'
_refine_ls_shift/esd_max         <0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      'sigma w = 1/\s^2^(F~o~^2^)'
_refine_ls_wR_factor_obs         '0.011 for all 1781 data'
_reflns_number_observed          1781
_reflns_number_total             1781
_reflns_observed_criterion
'(all reflections used, F~o~^2^ positive and negative)'
_cod_data_source_file            cr1180.cif
_cod_data_source_block           cr1180a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004112
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .76570(10) .6578(2) .02460(10) .0326(2)
C2 .86820(10) .5483(2) .02870(10) .0382(2)
C3 .86880(10) .3406(3) .09130(10) .0425(3)
C4 .76720(10) .3367(2) .11960(10) .0373(2)
C5 .72940(10) .1765(3) .17450(10) .0489(3)
C6 .63320(10) .1989(3) .19320(10) .0521(3)
C7 .57530(10) .3823(3) .15770(10) .0489(3)
C8 .61230(10) .5428(2) .10270(10) .0436(3)
C9 .70930(10) .5208(2) .08220(10) .0336(2)
H2A .9189(10) .676(3) .0427(8) 4.0(3)
H2B .8852(10) .485(3) -.0251(8) 3.8(3)
H3A .9177(11) .374(3) .1362(9) 4.6(4)
H3B .8853(11) .177(3) .0685(9) 4.8(4)
H5 .7725(11) .050(3) .1986(9) 5.3(4)
H6 .6052(12) .087(3) .2323(10) 5.6(4)
H7 .5065(11) .403(3) .1723(9) 4.3(3)
H8 .5700(11) .670(3) .0795(10) 5.0(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C9 C1 C2 . 107.10(10) yes
C1 C1 C2 7_665 125.20(10) yes
C1 C1 C9 7_665 127.60(10) yes
C3 C2 C1 . 106.50(10) yes
C4 C3 C2 . 104.90(10) yes
C5 C4 C3 . 127.60(10) yes
C9 C4 C3 . 111.30(10) yes
C9 C4 C5 . 121.10(10) yes
C6 C5 C4 . 119.70(10) yes
C7 C6 C5 . 119.90(10) yes
C8 C7 C6 . 120.80(10) yes
C9 C8 C7 . 120.00(10) yes
C4 C9 C1 . 110.10(10) yes
C8 C9 C1 . 131.40(10) yes
C8 C9 C4 . 118.40(10) yes
H2A C2 C1 . 112.0(8) yes
H2B C2 C1 . 110.3(8) yes
H2A C2 C3 . 111.2(8) yes
H2B C2 C3 . 112.2(8) yes
H2B C2 H2A . 104.7(11) yes
H3A C3 C2 . 111.5(9) yes
H3B C3 C2 . 112.1(9) yes
H3A C3 C4 . 111.2(9) yes
H3B C3 C4 . 110.3(9) yes
H3B C3 H3A . 107.0(12) yes
H5 C5 C4 . 118.1(9) yes
H5 C5 C6 . 122.2(9) yes
H6 C6 C5 . 120.7(10) yes
H6 C6 C7 . 119.3(10) yes
H7 C7 C6 . 120.3(8) yes
H7 C7 C8 . 118.8(8) yes
H8 C8 C7 . 118.5(9) yes
H8 C8 C9 . 121.5(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.527(2) yes
C1 C9 . 1.4730(10) yes
C1 C1 7_665 1.3510(10) yes
C2 C3 . 1.538(2) yes
C3 C4 . 1.501(2) yes
C4 C5 . 1.385(2) yes
C4 C9 . 1.402(2) yes
C5 C6 . 1.382(2) yes
C6 C7 . 1.385(2) yes
C7 C8 . 1.384(2) yes
C8 C9 . 1.400(2) yes
C2 H2A . 0.999(14) yes
C2 H2B . 1.007(14) yes
C3 H3A . 1.002(15) yes
C3 H3B . 0.993(15) yes
C5 H5 . .977(16) yes
C6 H6 . .987(17) yes
C7 H7 . .997(15) yes
C8 H8 . .968(16) yes
