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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001549.cif $
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#
# 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_2001549
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 1388
_journal_page_last 1392
_publ_section_title
;
Synthesis and Structure of Strained Polycyclic Cyclobutane-Containing
Derivatives
;
loop_
_publ_author_name
'Ianelli, S.'
'Nardelli*, M.'
'Belletti, D.'
"Jamart-Gr\'egoire, B."
'Brosse, N.'
'Caub\`ere, P.'
_chemical_name_systematic
;
Cis,anti,cis-8-methoxytricyclo[6.3.0.0^2,7^]undecan-2,3-diol
;
_chemical_formula_sum 'C12 H20 O3'
_chemical_formula_analytical ' C12 H20 O3 '
_chemical_formula_weight 212.29
_symmetry_cell_setting 'monoclinic'
_symmetry_space_group_name_H-M 'P 21'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 8.5730(10)
_cell_length_b 10.6280(10)
_cell_length_c 6.5440(10)
_cell_angle_alpha 90.00000
_cell_angle_beta 105.550(10)
_cell_angle_gamma 90.00000
_cell_volume 574.40(10)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 30
_cell_measurement_theta_min 25
_cell_measurement_theta_max 30
_cell_measurement_temperature 293(2)
_exptl_crystal_description
;
small prisms
;
_exptl_crystal_colour 'colourless'
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.33
_exptl_crystal_size_min 0.27
_exptl_crystal_density_diffrn 1.228
_exptl_crystal_F_000 232
_exptl_absorpt_coefficient_mu .662
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_type 'Cu K\a~1~'
_diffrn_radiation_wavelength 1.5405620
_diffrn_radiation_source 'standard Cu anode'
_diffrn_radiation_monochromator 'Ni filter'
_diffrn_measurement_device 'Siemens-AED diffractometer'
_diffrn_measurement_method '\q-2\q scan'
_diffrn_reflns_number 1242
_diffrn_reflns_av_R_equivalents 0.0086
_diffrn_reflns_av_sigmaI/netI 0.0409
_diffrn_reflns_theta_min 5.36
_diffrn_reflns_theta_max 69.96
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_reduction_process
;
Standard. Lp correction.
;
_diffrn_standards_number 1
_diffrn_standards_interval_count 50
_diffrn_standards_decay_% 'within statistical fluctuation'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 4 2
_reflns_number_total 1152
_reflns_number_observed 864
_reflns_observed_criterion 'I>2\s(I)'
_refine_ls_structure_factor_coef 'Fsqd'
_refine_ls_matrix_type 'full'
_refine_ls_R_factor_all 0.0667
_refine_ls_R_factor_obs 0.0486
_refine_ls_wR_factor_all 0.1384
_refine_ls_wR_factor_obs 0.1219
_refine_ls_goodness_of_fit_all 0.944
_refine_ls_goodness_of_fit_obs 1.049
_refine_ls_restrained_S_all 1.015
_refine_ls_restrained_S_obs 1.049
_refine_ls_number_reflns 1147
_refine_ls_number_parameters 143
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment 'refU'
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^)+(0.0830P)^2^+0.0000P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_shift/esd_max -0.020
_refine_ls_shift/esd_mean 0.002
_refine_diff_density_max 0.36
_refine_diff_density_min -0.31
_refine_ls_extinction_method
; F~c~^*^ = kF~c~[1+0.001F~c~^2^l^3^/sin(2q)]^-1/4^
;
_refine_ls_extinction_coef 0.035(4)
_atom_type_scat_source 'IntTabIV Tables 2.2A, 2.3.1 (O, C) and 2.2C (H)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
O1 -.0440(4) -.00039 -.5287(5) .0681(13) Uani . . O
O2 -.0970(4) -.2530(4) -.5635(4) .0566(11) Uani . . O
O3 -.2271(3) -.1341(4) .0197(4) .0469(8) Uani . . O
C1 -.0211(5) -.0685(5) -.3374(5) .0450(11) Uani . . C
C2 .1541(6) -.1020(7) -.2315(8) .081(2)   Uani . . C
C3 .1534(9) -.1584(9) -.0116(12) .129(3)   Uani . . C
C4 .0585(6) -.2672(7) -.0197(8) .082(2)   Uani . . C
C5 -.1007(5) -.2713(5) -.1886(6) .0485(13) Uani . . C
C6 -.1236(5) -.1877(4) -.3866(5) .0400(12) Uani . . C
C7 -.3004(4) -.1611(5) -.3853(6) .0465(13) Uani . . C
C8 -.2606(4) -.2189(4) -.1567(5) .0422(11) Uani . . C
C9 -.3922(7) -.3152(5) -.1571(7) .0678(18) Uani . . C
C10 -.4487(8) -.3580(7) -.3880(8) .094(3)   Uani . . C
C11 -.4375(6) -.2427(8) -.5176(7) .082(2)   Uani . . C
C12 -.3526(5) -.0483(6) .0255(7) .0611(16) Uani . . C
H1 -.003(7)   .072(2)   -.5020(11) .082(12) Uiso . O1 H
H2 -.125(6)   -.2064(19) -.6729(18) .082(12) Uiso . O2 H
H1A -.0615(5) -.0179(5) -.2392(5) .047(6)   Uiso . C1 H
H2A .1938(6) -.1632(7) -.3154(8) .139(8)   Uiso . C2 H
H2B .2221(6) -.0277(7) -.2137(8) .139(8)   Uiso . C2 H
H3A .1145(9) -.0945(9) .0685(12) .139(8)   Uiso . C3 H
H3B .2640(9) -.1781(9) .0653(12) .139(8)   Uiso . C3 H
H4A .1224(6) -.3391(7) -.0399(8) .139(8)   Uiso . C4 H
H4B .0363(6) -.2773(7) .1172(8) .139(8)   Uiso . C4 H
H5 -.1199(5) -.3577(5) -.2361(6) .047(6)   Uiso . C5 H
H7 -.3267(4) -.0722(5) -.3896(6) .047(6)   Uiso . C7 H
H9A -.3492(7) -.3853(5) -.0642(7) .139(8)   Uiso . C9 H
H9B -.4805(7) -.2773(5) -.1121(7) .139(8)   Uiso . C9 H
H10A -.5593(8) -.3887(7) -.4212(8) .139(8)   Uiso . C10 H
H10B -.3796(8) -.4245(7) -.4156(8) .139(8)   Uiso . C10 H
H11A -.4147(6) -.2667(8) -.6497(7) .139(8)   Uiso . C11 H
H11B -.5389(6) -.1966(8) -.5505(7) .139(8)   Uiso . C11 H
H12A -.4438(19) -.0940(7) .050(6)   .124(15) Uiso . C12 H
H12B -.3131(15) .012(2)   .139(4)   .124(15) Uiso . C12 H
H12C -.387(3)   -.004(3)   -.109(2)   .124(15) Uiso . C12 H