#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/41/2104109.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_2104109
loop_
_publ_author_name
'Trzop, Elżbieta'
'Turowska-Tyrk, Ilona'
_publ_section_title
;
 Monitoring structural transformations in crystals. 12. Course of an
 intramolecular [4+4] photocycloaddition in a crystal
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              375
_journal_page_last               382
_journal_paper_doi               10.1107/S0108768108009853
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'C32 H24'
_chemical_formula_weight         408.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.263(3)
_cell_length_b                   12.903(3)
_cell_length_c                   8.397(2)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1029.1(5)
_computing_cell_refinement       'CRYSALIS (Oxford Diffraction, 2003)'
_computing_data_collection       'CRYSALIS (Oxford Diffraction, 2003)'
_computing_data_reduction        'CRYSALIS (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Kuma KM4CCD diffractometer'
_diffrn_measurement_method       '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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1791
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1760P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2892
_reflns_number_gt                935
_reflns_number_total             1791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk5072.cif
_cod_data_source_block           38.6P
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104109
_cod_database_fobs_code          2104109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1P 0.2751(12) 0.5450(13) 0.8608(18) 0.071(5) Uiso d PD 0.386(12) A 1
H H1P 0.2936 0.4943 0.9453 0.085 Uiso calc PR 0.386(12) A 1
C C2P 0.3792(18) 0.6140(19) 0.864(2) 0.103(8) Uiso d PD 0.386(12) A 1
H H2P 0.4675 0.6098 0.9523 0.124 Uiso calc PR 0.386(12) A 1
C C3P 0.3548(13) 0.6884(14) 0.740(2) 0.078(5) Uiso d PDU 0.386(12) A 1
H H3P 0.4265 0.7335 0.7428 0.093 Uiso calc PR 0.386(12) A 1
C C4P 0.2236(13) 0.6963(14) 0.610(2) 0.066(6) Uiso d PD 0.386(12) A 1
H H4P 0.2042 0.7496 0.5293 0.080 Uiso calc PR 0.386(12) A 1
C C5P -0.2652(17) 0.651(2) 0.459(3) 0.070(6) Uiso d PD 0.386(12) A 1
H H5P -0.2880 0.6962 0.3664 0.084 Uiso calc PR 0.386(12) A 1
C C6P -0.365(2) 0.629(2) 0.529(4) 0.114(9) Uiso d PD 0.386(12) A 1
H H6P -0.4517 0.6624 0.4872 0.137 Uiso calc PR 0.386(12) A 1
C C7P -0.3376(19) 0.5577(16) 0.659(3) 0.089(6) Uiso d PD 0.386(12) A 1
H H7P -0.4039 0.5444 0.7068 0.107 Uiso calc PR 0.386(12) A 1
C C8P -0.2108(14) 0.5062(14) 0.717(2) 0.062(4) Uiso d PDU 0.386(12) A 1
H H8P -0.1938 0.4544 0.7993 0.074 Uiso calc PR 0.386(12) A 1
C C9P 0.0294(10) 0.4717(6) 0.6954(12) 0.063(4) Uiso d PD 0.386(12) . 1
C C10P -0.0215(9) 0.6180(8) 0.4500(11) 0.065(4) Uiso d PDU 0.386(12) . 1
C C11P -0.1330(14) 0.6065(16) 0.524(2) 0.055(6) Uiso d PD 0.386(12) A 1
C C12P -0.1078(14) 0.5313(13) 0.653(2) 0.054(4) Uiso d PDU 0.386(12) A 1
C C13P 0.1433(16) 0.5522(13) 0.731(2) 0.057(6) Uiso d PD 0.386(12) A 1
C C14P 0.1210(11) 0.6242(12) 0.5997(16) 0.050(6) Uiso d PD 0.386(12) A 1
C C15P -0.0417(14) 0.6955(8) 0.3054(13) 0.057(4) Uiso d PDU 0.386(12) . 1
H H15A -0.1268 0.7363 0.2774 0.068 Uiso calc PR 0.386(12) A 1
H H15B 0.0390 0.7406 0.3283 0.068 Uiso calc PR 0.386(12) A 1
C C16P 0.0532(14) 0.3836(8) 0.8250(12) 0.061(4) Uiso d PDU 0.386(12) . 1
H H16A 0.1452 0.3857 0.9175 0.074 Uiso calc PR 0.386(12) A 1
H H16B -0.0203 0.3786 0.8708 0.074 Uiso calc PR 0.386(12) A 1
C C1R 0.3092(10) 0.5653(6) 0.8385(10) 0.073(2) Uani d PD 0.614(12) A 2
H H1R 0.3424 0.5155 0.9244 0.087 Uiso calc PR 0.614(12) A 2
C C2R 0.3989(9) 0.6377(8) 0.8203(15) 0.088(3) Uani d PD 0.614(12) A 2
H H2R 0.4915 0.6398 0.8990 0.105 Uiso calc PR 0.614(12) A 2
C C3R 0.3534(10) 0.7091(9) 0.6845(14) 0.100(3) Uani d PDU 0.614(12) A 2
H H3R 0.4168 0.7569 0.6724 0.120 Uiso calc PR 0.614(12) A 2
C C4R 0.2179(10) 0.7092(9) 0.5705(16) 0.084(4) Uani d PD 0.614(12) A 2
H H4R 0.1917 0.7535 0.4763 0.101 Uiso calc PR 0.614(12) A 2
C C5R -0.2672(10) 0.6326(12) 0.4867(19) 0.078(4) Uani d PD 0.614(12) A 2
H H5R -0.2994 0.6804 0.3975 0.093 Uiso calc PR 0.614(12) A 2
C C6R -0.3584(10) 0.5941(14) 0.5549(18) 0.101(4) Uani d PD 0.614(12) A 2
H H6R -0.4508 0.6177 0.5168 0.122 Uiso calc PR 0.614(12) A 2
C C7R -0.3097(12) 0.5181(12) 0.6844(16) 0.108(4) Uani d PD 0.614(12) A 2
H H7R -0.3726 0.4900 0.7283 0.130 Uiso calc PR 0.614(12) A 2
C C8R -0.1745(12) 0.4843(9) 0.7472(14) 0.080(2) Uani d PDU 0.614(12) A 2
H H8R -0.1466 0.4339 0.8327 0.095 Uiso calc PR 0.614(12) A 2
C C9R 0.0652(8) 0.4985(5) 0.7554(10) 0.070(2) Uani d PD 0.614(12) A 2
C C10R -0.0259(7) 0.6446(6) 0.4877(8) 0.066(2) Uani d PDU 0.614(12) A 2
C C11R -0.1253(10) 0.6014(10) 0.5483(16) 0.063(4) Uani d PD 0.614(12) A 2
C C12R -0.0761(11) 0.5250(7) 0.6840(14) 0.061(2) Uani d PDU 0.614(12) A 2
C C13R 0.1663(11) 0.5654(8) 0.7279(13) 0.060(3) Uani d PD 0.614(12) A 2
C C14R 0.1152(9) 0.6430(8) 0.5922(11) 0.065(4) Uani d PD 0.614(12) A 2
C C15R -0.0826(10) 0.6929(5) 0.3085(8) 0.064(2) Uani d PDU 0.614(12) . 2
H H15C -0.0147 0.7423 0.2990 0.077 Uiso calc PR 0.614(12) A 2
H H15D -0.1690 0.7300 0.2917 0.077 Uiso calc PR 0.614(12) A 2
C C16R 0.1122(12) 0.3916(5) 0.8340(7) 0.067(2) Uani d PDU 0.614(12) . 2
H H16C 0.0624 0.3740 0.9081 0.080 Uiso calc PR 0.614(12) A 2
H H16D 0.2121 0.3931 0.9039 0.080 Uiso calc PR 0.614(12) A 2
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'
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_site_symmetry_3
_geom_angle
C13P C1P C2P . . 119.3(12)
C3P C2P C1P . . 121.3(12)
C2P C3P C4P . . 119.8(12)
C3P C4P C14P . . 119.4(10)
C11P C5P C6P . . 121.3(13)
C7P C6P C5P . . 120.6(14)
C6P C7P C8P . . 119.3(13)
C7P C8P C12P . . 120.3(11)
C13P C9P C12P . . 106.1(10)
C13P C9P C16P . . 118.0(8)
C12P C9P C16P . . 115.1(8)
C13P C9P C10P . 3_566 116.4(11)
C12P C9P C10P . 3_566 113.4(9)
C16P C9P C10P . 3_566 87.4(5)
C11P C10P C15P . . 120.0(8)
C11P C10P C14P . . 107.8(9)
C15P C10P C14P . . 114.9(7)
C11P C10P C9P . 3_566 113.7(10)
C15P C10P C9P . 3_566 85.3(5)
C14P C10P C9P . 3_566 114.0(9)
C5P C11P C12P . . 117.2(9)
C5P C11P C10P . . 125.7(10)
C12P C11P C10P . . 116.3(10)
C8P C12P C11P . . 120.9(10)
C8P C12P C9P . . 124.3(10)
C11P C12P C9P . . 114.2(9)
C1P C13P C14P . . 119.2(10)
C1P C13P C9P . . 124.3(10)
C14P C13P C9P . . 114.9(10)
C4P C14P C13P . . 120.5(8)
C4P C14P C10P . . 123.6(8)
C13P C14P C10P . . 115.9(8)
C16P C15P C10P 3_566 . 94.9(6)
C15P C16P C9P 3_566 . 92.3(6)
C2R C1R C13R . . 120.4(7)
C1R C2R C3R . . 120.7(7)
C4R C3R C2R . . 120.8(9)
C3R C4R C14R . . 121.4(10)
C6R C5R C11R . . 121.5(10)
C5R C6R C7R . . 118.6(9)
C8R C7R C6R . . 122.4(8)
C7R C8R C12R . . 120.5(8)
C12R C9R C13R . . 119.0(6)
C12R C9R C16R . . 121.2(7)
C13R C9R C16R . . 119.0(7)
C14R C10R C11R . . 119.4(6)
C14R C10R C15R . . 123.4(6)
C11R C10R C15R . . 117.2(6)
C5R C11R C10R . . 122.8(8)
C5R C11R C12R . . 119.2(7)
C10R C11R C12R . . 117.9(7)
C9R C12R C8R . . 121.8(7)
C9R C12R C11R . . 120.3(7)
C8R C12R C11R . . 117.7(8)
C1R C13R C9R . . 122.0(7)
C1R C13R C14R . . 119.5(8)
C9R C13R C14R . . 118.1(7)
C10R C14R C4R . . 124.1(7)
C10R C14R C13R . . 119.2(7)
C4R C14R C13R . . 116.7(7)
C10R C15R C16R . 3_566 111.2(5)
C9R C16R C15R . 3_566 111.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1P C13P . 1.382(14)
C1P C2P . 1.383(15)
C2P C3P . 1.371(10)
C3P C4P . 1.379(10)
C4P C14P . 1.384(12)
C5P C11P . 1.380(13)
C5P C6P . 1.392(16)
C6P C7P . 1.366(11)
C7P C8P . 1.376(15)
C8P C12P . 1.390(13)
C9P C13P . 1.507(11)
C9P C12P . 1.525(12)
C9P C16P . 1.528(9)
C9P C10P 3_566 1.661(7)
C10P C11P . 1.503(8)
C10P C15P . 1.525(9)
C10P C14P . 1.527(8)
C10P C9P 3_566 1.661(7)
C11P C12P . 1.405(13)
C13P C14P . 1.392(13)
C15P C16P 3_566 1.468(7)
C16P C15P 3_566 1.468(7)
C1R C2R . 1.360(9)
C1R C13R . 1.407(10)
C2R C3R . 1.401(12)
C3R C4R . 1.357(8)
C4R C14R . 1.421(10)
C5R C6R . 1.362(9)
C5R C11R . 1.407(10)
C6R C7R . 1.408(14)
C7R C8R . 1.356(9)
C8R C12R . 1.408(10)
C9R C12R . 1.386(10)
C9R C13R . 1.434(10)
C9R C16R . 1.527(7)
C10R C14R . 1.380(7)
C10R C11R . 1.416(7)
C10R C15R . 1.526(6)
C11R C12R . 1.445(10)
C13R C14R . 1.457(10)
C15R C16R 3_566 1.561(6)
C16R C15R 3_566 1.561(6)
