#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:03:29 +0200 (vie 13 de oct de 2017) $
#$Revision: 201974 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/88/2218899.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_2218899
loop_
_publ_author_name
'Teng, Lei'
'Wang, Zhiguo'
_publ_section_title
;
 A polymorph of terephthalaldehyde
;
_journal_coeditor_code           BQ2093
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1562
_journal_paper_doi               10.1107/S1600536808022381
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H6 O2'
_chemical_formula_moiety         'C8 H6 O2'
_chemical_formula_sum            'C8 H6 O2'
_chemical_formula_weight         134.13
_chemical_name_systematic
;
terephthalaldehyde
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   12.8811(5)
_cell_length_b                   3.8933(3)
_cell_length_c                   13.3202(9)
_cell_measurement_reflns_used    1070
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      3.06
_cell_volume                     668.01(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3959
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         653
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+0.0133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                563
_reflns_number_total             653
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bq2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P ca 21'
_cod_database_code               2218899
_cod_database_fobs_code          2218899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
C C1 0.8164(2) 0.3463(7) 0.2145(2) 0.0509(7) Uani d . 1
C C2 0.9236(2) 0.3850(7) 0.2147(3) 0.0545(7) Uani d . 1
H H2 0.9566 0.4847 0.1599 0.065 Uiso calc R 1
C C3 0.9315(2) 0.1279(7) 0.3776(2) 0.0515(7) Uani d . 1
C C4 0.8239(2) 0.0894(7) 0.3770(3) 0.0547(7) Uani d . 1
H H4 0.7907 -0.0106 0.4316 0.066 Uiso calc R 1
C C5 0.7668(2) 0.1993(6) 0.2955(3) 0.0543(7) Uani d . 1
H H5 0.6950 0.1744 0.2953 0.065 Uiso calc R 1
C C6 0.9805(2) 0.2776(7) 0.2951(3) 0.0547(6) Uani d . 1
H H6 1.0523 0.3040 0.2949 0.066 Uiso calc R 1
C C7 0.7563(4) 0.4635(8) 0.1269(4) 0.0707(10) Uani d . 1
H H7 0.7934 0.5547 0.0733 0.085 Uiso calc R 1
C C8 0.9916(3) 0.0084(8) 0.4657(4) 0.0627(9) Uani d . 1
H H8 0.9550 -0.0874 0.5190 0.075 Uiso calc R 1
O O1 0.6637(2) 0.4514(7) 0.1187(3) 0.0930(10) Uani d . 1
O O2 1.0834(2) 0.0266(7) 0.4731(4) 0.0876(9) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0535(16) 0.0494(14) 0.0498(17) 0.0041(11) 0.0057(14) -0.0068(13)
C2 0.0564(18) 0.0551(15) 0.0520(17) 0.0022(13) 0.0123(15) 0.0015(15)
C3 0.0547(16) 0.0509(14) 0.0490(17) -0.0008(12) 0.0064(15) -0.0078(13)
C4 0.0593(19) 0.0573(14) 0.0476(17) -0.0067(14) 0.0140(16) 0.0002(14)
C5 0.0463(13) 0.0570(14) 0.0595(15) -0.0016(12) 0.0102(17) -0.0083(14)
C6 0.0448(13) 0.0582(14) 0.0610(15) -0.0003(12) 0.0043(18) -0.0008(14)
C7 0.071(2) 0.077(2) 0.063(3) 0.0121(16) -0.006(2) -0.0016(18)
C8 0.067(2) 0.0704(19) 0.0508(19) 0.0030(13) 0.009(2) 0.0003(14)
O1 0.075(2) 0.129(2) 0.075(2) 0.0162(14) -0.0158(19) -0.0026(18)
O2 0.0617(17) 0.125(2) 0.0761(19) 0.0064(12) -0.0077(16) 0.0074(15)
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 0.0000 '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 0.0000 '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
C5 C1 C2 120.2(3)
C5 C1 C7 120.4(3)
C2 C1 C7 119.4(3)
C6 C2 C1 120.2(3)
C6 C2 H2 119.9
C1 C2 H2 119.9
C4 C3 C6 119.4(3)
C4 C3 C8 119.4(3)
C6 C3 C8 121.2(3)
C5 C4 C3 120.1(3)
C5 C4 H4 120.0
C3 C4 H4 120.0
C1 C5 C4 119.9(3)
C1 C5 H5 120.1
C4 C5 H5 120.1
C2 C6 C3 120.2(2)
C2 C6 H6 119.9
C3 C6 H6 119.9
O1 C7 C1 125.6(5)
O1 C7 H7 117.2
C1 C7 H7 117.2
O2 C8 C3 124.5(4)
O2 C8 H8 117.7
C3 C8 H8 117.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C5 1.378(4)
C1 C2 1.389(4)
C1 C7 1.473(6)
C2 C6 1.363(5)
C2 H2 0.9300
C3 C4 1.393(4)
C3 C6 1.395(4)
C3 C8 1.482(6)
C4 C5 1.379(5)
C4 H4 0.9300
C5 H5 0.9300
C6 H6 0.9300
C7 O1 1.199(5)
C7 H7 0.9300
C8 O2 1.188(4)
C8 H8 0.9300
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 C1 C2 C6 0.1(4)
C7 C1 C2 C6 -179.9(3)
C6 C3 C4 C5 -0.2(4)
C8 C3 C4 C5 180.0(3)
C2 C1 C5 C4 -0.2(4)
C7 C1 C5 C4 179.7(3)
C3 C4 C5 C1 0.2(4)
C1 C2 C6 C3 0.0(4)
C4 C3 C6 C2 0.0(4)
C8 C3 C6 C2 179.9(3)
C5 C1 C7 O1 1.8(5)
C2 C1 C7 O1 -178.2(3)
C4 C3 C8 O2 179.2(3)
C6 C3 C8 O2 -0.6(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11673
