#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:09:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180492 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/61/7216157.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_7216157
loop_
_publ_author_name
'Bąkowicz, Julia'
'Turowska-Tyrk, Ilona'
_publ_section_title
;
 Structural transformations in crystals induced by radiation and pressure.
 Part 1. How pressure influences the intramolecular photochemical
 reactions in crystals
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00320a
_journal_year                    2014
_chemical_formula_sum            'C17 H18 O'
_chemical_formula_weight         238.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2329(14)
_cell_length_b                   12.3822(13)
_cell_length_c                   15.3841(13)
_cell_measurement_pressure       1270000
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      3.44
_cell_volume                     2520.7(4)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         1270000
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 15.9718
_diffrn_measured_fraction_theta_full 0.729
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'φ- and ω scans'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13381
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
SCALE3 ABSPACK (Agilent Technologies, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+3.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                994
_reflns_number_total             1623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00320a1.cif
_cod_data_source_block           0.0%P_1.27GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7216157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
O1 O 0.06098(19) 0.1788(2) 0.45325(17) 0.0415(8) Uani 1 1 d .
C1 C 0.2330(3) 0.2942(3) 0.4994(2) 0.0393(11) Uani 1 1 d .
H1 H 0.2219 0.2285 0.5272 0.047 Uiso 1 1 calc R
C2 C 0.3203(3) 0.3517(4) 0.5156(3) 0.0437(12) Uani 1 1 d .
H2 H 0.3675 0.3250 0.5549 0.052 Uiso 1 1 calc R
C3 C 0.3384(3) 0.4477(4) 0.4744(3) 0.0446(12) Uani 1 1 d .
H3 H 0.3982 0.4848 0.4850 0.054 Uiso 1 1 calc R
C4 C 0.2686(3) 0.4899(3) 0.4172(2) 0.0429(12) Uani 1 1 d .
H4 H 0.2803 0.5558 0.3899 0.052 Uiso 1 1 calc R
C5 C 0.1807(3) 0.4327(3) 0.4010(2) 0.0362(11) Uani 1 1 d .
H5 H 0.1335 0.4605 0.3622 0.043 Uiso 1 1 calc R
C6 C 0.1617(3) 0.3347(3) 0.4414(2) 0.0276(9) Uani 1 1 d .
C7 C 0.0701(3) 0.2689(3) 0.4227(2) 0.0314(10) Uani 1 1 d .
C8 C -0.0146(3) 0.3197(3) 0.3723(2) 0.0268(9) Uani 1 1 d .
C9 C -0.0659(3) 0.4008(3) 0.4164(2) 0.0319(10) Uani 1 1 d .
H9 H -0.0409 0.4248 0.4695 0.038 Uiso 1 1 calc R
C10 C -0.1526(3) 0.4466(3) 0.3836(2) 0.0384(11) Uani 1 1 d .
H10 H -0.1864 0.5003 0.4143 0.046 Uiso 1 1 calc R
C11 C -0.1884(3) 0.4115(3) 0.3049(3) 0.0419(11) Uani 1 1 d .
H11 H -0.2471 0.4411 0.2819 0.050 Uiso 1 1 calc R
C12 C -0.1371(3) 0.3321(3) 0.2599(2) 0.0383(11) Uani 1 1 d .
H12 H -0.1621 0.3107 0.2061 0.046 Uiso 1 1 calc R
C13 C -0.0503(3) 0.2830(3) 0.2908(2) 0.0298(10) Uani 1 1 d .
C14 C 0.0019(3) 0.1938(3) 0.2384(2) 0.0325(10) Uani 1 1 d .
C15 C -0.0318(3) 0.1952(4) 0.1432(2) 0.0553(13) Uani 1 1 d .
H15A H 0.0022 0.1387 0.1120 0.083 Uiso 1 1 calc R
H15B H -0.0153 0.2638 0.1178 0.083 Uiso 1 1 calc R
H15C H -0.1035 0.1840 0.1401 0.083 Uiso 1 1 calc R
C16 C -0.0270(3) 0.0830(3) 0.2768(3) 0.0456(12) Uani 1 1 d .
H16A H -0.0057 0.0795 0.3364 0.068 Uiso 1 1 calc R
H16B H 0.0056 0.0268 0.2442 0.068 Uiso 1 1 calc R
H16C H -0.0990 0.0738 0.2737 0.068 Uiso 1 1 calc R
C17 C 0.1160(3) 0.2087(3) 0.2378(3) 0.0478(12) Uani 1 1 d .
H17A H 0.1409 0.2087 0.2964 0.072 Uiso 1 1 calc R
H17B H 0.1324 0.2762 0.2105 0.072 Uiso 1 1 calc R
H17C H 0.1468 0.1507 0.2060 0.072 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 119.8(4)
C2 C1 H1 120.1
C6 C1 H1 120.1
C3 C2 C1 120.8(4)
C3 C2 H2 119.6
C1 C2 H2 119.6
C2 C3 C4 120.5(4)
C2 C3 H3 119.7
C4 C3 H3 119.7
C3 C4 C5 118.9(4)
C3 C4 H4 120.5
C5 C4 H4 120.5
C4 C5 C6 121.3(4)
C4 C5 H5 119.3
C6 C5 H5 119.3
C5 C6 C1 118.7(4)
C5 C6 C7 122.7(3)
C1 C6 C7 118.6(4)
O1 C7 C6 120.6(3)
O1 C7 C8 120.6(3)
C6 C7 C8 118.6(4)
O1 C7 C17 99.1(3)
C6 C7 C17 98.9(2)
C8 C7 C17 76.4(2)
C9 C8 C13 120.1(4)
C9 C8 C7 114.5(3)
C13 C8 C7 125.0(3)
C10 C9 C8 121.7(4)
C10 C9 H9 119.1
C8 C9 H9 119.1
C11 C10 C9 118.8(4)
C11 C10 H10 120.6
C9 C10 H10 120.6
C10 C11 C12 120.0(4)
C10 C11 H11 120.0
C12 C11 H11 120.0
C11 C12 C13 123.2(4)
C11 C12 H12 118.4
C13 C12 H12 118.4
C12 C13 C8 116.2(4)
C12 C13 C14 120.7(3)
C8 C13 C14 123.1(3)
C17 C14 C15 106.4(3)
C17 C14 C13 111.3(3)
C15 C14 C13 111.3(3)
C17 C14 C16 110.9(3)
C15 C14 C16 107.7(3)
C13 C14 C16 109.2(3)
C14 C15 H15A 109.5
C14 C15 H15B 109.5
H15A C15 H15B 109.5
C14 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
C14 C16 H16A 109.5
C14 C16 H16B 109.5
H16A C16 H16B 109.5
C14 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
C14 C17 C7 79.8(2)
C14 C17 H17A 109.5
C7 C17 H17A 34.8
C14 C17 H17B 109.5
C7 C17 H17B 104.1
H17A C17 H17B 109.5
C14 C17 H17C 109.5
C7 C17 H17C 138.9
H17A C17 H17C 109.5
H17B C17 H17C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C7 1.216(4)
C1 C2 1.380(5)
C1 C6 1.392(5)
C1 H1 0.9300
C2 C3 1.368(6)
C2 H2 0.9300
C3 C4 1.379(5)
C3 H3 0.9300
C4 C5 1.384(5)
C4 H4 0.9300
C5 C6 1.386(5)
C5 H5 0.9300
C6 C7 1.488(5)
C7 C8 1.502(5)
C7 C17 3.003(5)
C8 C9 1.390(5)
C8 C13 1.414(5)
C9 C10 1.376(5)
C9 H9 0.9300
C10 C11 1.370(5)
C10 H10 0.9300
C11 C12 1.381(5)
C11 H11 0.9300
C12 C13 1.384(5)
C12 H12 0.9300
C13 C14 1.532(5)
C14 C17 1.522(5)
C14 C15 1.532(5)
C14 C16 1.541(5)
C15 H15A 0.9600
C15 H15B 0.9600
C15 H15C 0.9600
C16 H16A 0.9600
C16 H16B 0.9600
C16 H16C 0.9600
C17 H17A 0.9600
C17 H17B 0.9600
C17 H17C 0.9600
