#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/34/2003412.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_2003412
loop_
_publ_author_name
'Peeran, M.'
'Wilt, J. W.'
'Zaluzec, E. J.'
'Pavkovic, S. F.'
_publ_contact_author
;
     Dr. Stephen F. Pavkovic
     Department of Chemistry
     Loyola University of Chicago
     6525 N. Sheridan Road
     Chicago, IL  60626-5385, USA
;
_publ_section_title
;
 endo-3,3-Diphenyltricyclo[3.2.1.0^2,4^]oct-6-ene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              952
_journal_page_last               954
_journal_paper_doi               10.1107/S0108270195000771
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H18'
_chemical_formula_sum            'C20 H18'
_chemical_formula_weight         258.36
_chemical_name_systematic
;
endo-3,3-Diphenyltricyclo[3.2.1.0^2,4^]oct-6-ene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                79.535(2)
_cell_angle_beta                 107.879(2)
_cell_angle_gamma                93.968(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0681(5)
_cell_length_b                   6.1093(2)
_cell_length_c                   9.7006(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    292
_cell_measurement_theta_max      37
_cell_measurement_theta_min      30
_cell_volume                     724.73(4)
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'modified Picker FACS-I'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2553
_diffrn_reflns_reduction_process 'corrections were applied for linear decay'
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         -30
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   'empirical from \p scans with \c set at 90'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.8245
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1743
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0187F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          1743
_reflns_number_total             2146
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1249.cif
_cod_data_source_block           mp
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0187F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0187F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        724.70(10)
_cod_database_code               2003412
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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
C1 .9238(2) .4954(4) .7436(3) .056(3) Uani
C2 .8793(2) .4343(4) .5867(3) .047(2) Uani
C3 .7971(2) .2513(4) .5424(2) .040(2) Uani
C4 .9148(2) .1980(4) .6074(2) .048(2) Uani
C5 .9757(2) .1425(4) .7758(3) .054(2) Uani
C6 .8995(2) .1467(5) .8637(3) .060(3) Uani
C7 .8691(2) .3560(5) .8463(3) .065(3) Uani
C8 1.0316(2) .3754(5) .7943(3) .065(3) Uani
C9 .7087(2) .1652(4) .6093(3) .041(2) Uani
C10 .6326(2) .3111(5) .6129(3) .049(3) Uani
C11 .5489(2) .2354(6) .6673(4) .062(4) Uani
C12 .5369(3) .0126(7) .7153(4) .072(4) Uani
C13 .6113(3) -.1345(6) .7117(4) .071(4) Uani
C14 .6951(2) -.0556(5) .6548(3) .055(3) Uani
C15 .7552(2) .2587(4) .3770(3) .045(3) Uani
C16 .6984(2) .4439(5) .2867(3) .054(3) Uani
C17 .6564(3) .4478(7) .1376(4) .072(4) Uani
C18 .6713(3) .2687(9) .0758(4) .087(5) Uani
C19 .7293(3) .0890(7) .1643(4) .084(4) Uani
C20 .7705(2) .0839(5) .3134(3) .060(3) Uani
H1 .9197 .6502 .7432 0.06 Uiso
H2 .8805 .5811 .5340 0.06 Uiso
H4 .9536 .1010 .5761 0.06 Uiso
H5 1.0147 .0079 .8025 0.06 Uiso
H6 .8768 .0217 .9217 0.06 Uiso
H7 .8218 .4079 .8904 0.06 Uiso
H8A 1.0751 .4215 .7314 0.06 Uiso
H8B 1.0722 .3851 .8927 0.06 Uiso
H10 .6387 .4654 .5771 0.06 Uiso
H11 .4991 .3380 .6718 0.06 Uiso
H12 .4780 -.0401 .7507 0.06 Uiso
H13 .6053 -.2886 .7478 0.06 Uiso
H14 .7439 -.1584 .6478 0.06 Uiso
H16 .6886 .5673 .3283 0.06 Uiso
H17 .6172 .5732 .0768 0.06 Uiso
H18 .6416 .2705 -.0268 0.06 Uiso
H19 .7409 -.0322 .1222 0.06 Uiso
H20 .8102 -.0414 .3734 0.06 Uiso
loop_
_atom_type_symbol
_atom_type_scat_source
C International_Tables_Vol_IV_Table_2.2B
H International_Tables_Vol_IV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 1 5
7 2 -2
2 -1 6
1 -4 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C7 110.6(2) yes
C2 C1 C8 98.9(2) yes
C7 C1 C8 99.4(2) yes
C1 C2 C3 125.7(2) yes
C1 C2 C4 103.7(2) yes
C3 C2 C4 59.7(2) yes
C2 C3 C4 59.7(2) yes
C2 C3 C9 127.3(2) yes
C4 C3 C9 126.3(2) yes
C2 C3 C15 113.1(2) yes
C4 C3 C15 113.7(2) yes
C9 C3 C15 109.1(2) yes
C2 C4 C3 60.7(2) yes
C2 C4 C5 103.6(2) yes
C3 C4 C5 125.2(2) yes
C4 C5 C6 110.2(2) yes
C4 C5 C8 97.8(2) yes
C6 C5 C8 98.7(2) yes
C5 C6 C7 108.2(2) yes
C1 C7 C6 107.1(2) yes
C1 C8 C5 92.7(2) yes
C3 C9 C10 119.9(2) yes
C3 C9 C14 121.7(2) yes
C10 C9 C14 118.2(3) yes
C9 C10 C11 121.0(3) no
C10 C11 C12 120.4(3) no
C11 C12 C13 119.3(3) no
C12 C13 C14 119.6(3) no
C9 C14 C13 121.4(3) no
C3 C15 C16 119.8(2) yes
C3 C15 C20 121.4(2) yes
C16 C15 C20 118.8(3) yes
C15 C16 C17 120.1(3) no
C16 C17 C18 120.2(4) no
C17 C18 C19 119.6(3) no
C18 C19 C20 120.3(3) no
C15 C20 C19 120.9(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.558(3) yes
C1 C7 1.508(4) yes
C1 C8 1.533(4) yes
C2 C3 1.521(3) yes
C2 C4 1.506(3) yes
C3 C4 1.506(3) yes
C3 C9 1.510(3) yes
C3 C15 1.521(3) yes
C4 C5 1.566(3) yes
C5 C6 1.502(4) yes
C5 C8 1.568(4) yes
C6 C7 1.331(4) yes
C9 C10 1.393(4) no
C9 C14 1.359(4) no
C10 C11 1.373(4) no
C11 C12 1.371(5) no
C12 C13 1.382(5) no
C13 C14 1.391(4) no
C15 C16 1.399(4) no
C15 C20 1.380(4) no
C16 C17 1.377(4) no
C17 C18 1.391(6) no
C18 C19 1.375(5) no
C19 C20 1.375(4) no
