#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005305.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_2005305
loop_
_publ_author_name
'Linetsky, M.'
'Zaragoza, F.'
'Bott, S. G.'
'Marchand, A. P.'
_publ_section_title
;
 Two Methylated Hexacyclic Cage Diketones
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2061
_journal_page_last               2063
_journal_paper_doi               10.1107/S0108270196001667
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H16 O2'
_chemical_formula_sum            'C17 H16 O2'
_chemical_formula_weight         252.32
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.510(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.175(1)
_cell_length_b                   12.0275(8)
_cell_length_c                   7.275(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     624.91(13)
_computing_cell_refinement       'Enraf Nonius CAD-4 System'
_computing_data_collection       'Enraf Nonius CAD-4 System'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'MULTAN80 (Main et al. 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            884
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.10
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     88
_refine_ls_number_reflns         613
_refine_ls_R_factor_obs          0.0676
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.04F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0805
_reflns_number_observed          613
_reflns_number_total             818
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1064.cif
_cod_data_source_block           ta1064b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.04F^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) +
0.04F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        624.9(5)
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2005305
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,-y,-z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O3 .3571(6) .0922(4) 1.0462(6) 3.5(1)
C1 .8269(8) .1561(5) 1.0585(9) 3.1(1)
C2 .6496(9) .1830(5) 1.1518(8) 3.1(1)
C3 .4947(8) .1438(5) 1.0160(8) 2.4(1)
C4 .5470(8) .1832(5) .8294(8) 2.4(1)
C5 .4433(9) .1307(5) .6637(9) 2.9(1)
C6 .3625(9) .1888(6) .5262(8) 3.6(1)
C14 .7659(8) .1846(5) .8543(8) 2.5(1)
C15 .959(1) .25 1.115(1) 4.1(2)
C141 .8692(9) .1219(6) .7168(9) 4.0(2)
H1 .8762 .0839 1.0833 3
H2 .6403 .1523 1.2706 4
H5 .4353 .0519 .658 3
H6 .302 .1506 .4228 4
H141a 1.0005 .1295 .748 5
H141b .8365 .0453 .7193 5
H141c .837 .1508 .5967 5
H15a 1.0662 .25 1.0479 5
H15b .9968 .25 1.2433 5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C14 . 102.0(5) yes
C14 C1 C15 . 102.0(6) yes
C1 C2 C2 2 102.2(5) yes
O3 C3 C2 . 128.0(6) yes
C2 C3 C4 . 105.1(5) yes
C3 C4 C14 . 103.4(4) yes
C3 C4 C5 . 116.2(5) yes
C5 C4 C4 2 115.0(5) yes
C1 C14 C14 2 102.8(5) yes
C4 C14 C141 . 118.1(5) yes
C141 C14 C14 2 120.1(5) yes
C4 C5 C6 . 122.7(6) yes
C2 C1 C15 . 104.3(6) yes
C1 C2 C3 . 103.8(5) yes
C3 C2 C2 2 108.5(5) yes
O3 C3 C4 . 127.0(5) yes
C3 C4 C4 2 108.2(5) yes
C14 C4 C4 2 89.4(5) yes
C14 C4 C5 . 121.0(5) yes
C1 C14 C4 . 107.3(5) yes
C1 C14 C141 . 114.6(5) yes
C4 C14 C14 2 90.6(5) yes
C1 C15 C1 2 97.3(5) yes
C5 C6 C6 2 122.3(6) yes
C2 C1 H1 . 114.8 no
C14 C1 H1 . 116.9 no
C15 C1 H1 . 114.9 no
C1 C2 H2 . 117.0 no
C3 C2 H2 . 111.5 no
C4 C5 H5 . 118.6 no
C6 C5 H5 . 118.6 no
C5 C6 H6 . 118.9 no
C1 C15 H15a . 112.5 no
C1 C15 H15b . 112.5 no
H15a C15 H15b . 109.5 no
C14 C141 H141a . 109.5 no
C14 C141 H141b . 109.5 no
C14 C141 H141c . 109.5 no
H141a C141 H141b . 109.5 no
H141a C141 H141c . 109.5 no
H141b C141 H141c . 109.5 no
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
O3 C3 . 1.204(7) yes
C1 C14 . 1.546(9) yes
C2 C2 2 1.610(9) yes
C3 C4 . 1.519(9) yes
C4 C5 . 1.495(8) yes
C14 C14 2 1.573(8) yes
C6 C6 2 1.472(9) yes
C1 C2 . 1.533(9) yes
C1 C15 . 1.505(9) yes
C2 C3 . 1.491(8) yes
C4 C4 2 1.606(8) yes
C4 C14 . 1.564(8) yes
C5 C6 . 1.309(9) yes
C14 C141 . 1.504(9) yes
C1 H1 . 0.95 no
C2 H2 . 0.95 no
C5 H5 . 0.95 no
C6 H6 . 0.95 no
C15 H15a . 0.950 no
C15 H15b . 0.950 no
C141 H141a . 0.95 no
C141 H141b . 0.95 no
C141 H141c . 0.95 no
