#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/61/2216150.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_2216150
loop_
_publ_author_name
'Branko Kaitner'
'Vladimir Stilinović'
_publ_section_title
;
 Diisopropyl terephthalate
;
_journal_coeditor_code           TK2202
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4487
_journal_page_last               o4487
_journal_paper_doi               10.1107/S1600536807051926
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H18 O4'
_chemical_formula_moiety         'C14 H18 O4'
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_chemical_name_systematic
;
Diisopropyl terephthalate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 150.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.208(3)
_cell_length_b                   9.718(3)
_cell_length_c                   15.844(5)
_cell_measurement_reflns_used    1344
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      4.6
_cell_volume                     708.2(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD diffractometer
;
_diffrn_measurement_method       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  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3803
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         4.9
_diffrn_standards_number         27
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0956P)²+0.1119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.17
_reflns_number_gt                1267
_reflns_number_total             1521
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2202.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216150
_cod_database_fobs_code          2216150
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
O O2 0.6575(2) 0.08936(11) 0.44294(13) 0.0556(4) Uani d . 1
C C2 0.2478(3) -0.01186(14) 0.17469(18) 0.0427(4) Uani d . 1
C C3 0.2212(3) 0.09717(15) 0.10444(19) 0.0475(4) Uani d . 1
H H3 0.369 0.162 0.1743 0.057 Uiso calc R 1
C C1 0.0255(3) -0.10864(15) 0.06930(19) 0.0485(4) Uani d . 1
H H1 0.0429 -0.1813 0.1159 0.058 Uiso calc R 1
C C4 0.5081(3) -0.02752(14) 0.36151(18) 0.0458(4) Uani d . 1
O O1 0.5706(3) -0.13377(13) 0.42786(15) 0.0704(4) Uani d . 1
C C5 0.9128(3) 0.09072(19) 0.62716(19) 0.0574(5) Uani d . 1
H H5 0.8796 0.0288 0.6583 0.069 Uiso calc R 1
C C7 0.9347(4) 0.2370(2) 0.6695(3) 0.0728(6) Uani d . 1
H H7A 0.9438 0.2986 0.6268 0.109 Uiso calc R 1
H H7B 1.1071 0.247 0.7899 0.109 Uiso calc R 1
H H7C 0.7671 0.2584 0.6188 0.109 Uiso calc R 1
C C6 1.1736(4) 0.0427(3) 0.7094(3) 0.0848(7) Uani d . 1
H H6A 1.1394 -0.0487 0.6715 0.127 Uiso calc R 1
H H6B 1.3413 0.0425 0.8299 0.127 Uiso calc R 1
H H6C 1.2065 0.1037 0.6792 0.127 Uiso calc R 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
O2 0.0551(7) 0.0525(7) 0.0425(6) -0.0100(5) 0.0399(6) -0.0063(4)
C2 0.0446(7) 0.0404(7) 0.0419(8) 0.0014(5) 0.0373(7) 0.0001(5)
C3 0.0472(8) 0.0431(8) 0.0458(8) -0.0068(6) 0.0393(7) -0.0040(6)
C1 0.0539(8) 0.0425(7) 0.0474(8) -0.0043(6) 0.0437(8) -0.0004(6)
C4 0.0456(7) 0.0447(8) 0.0427(8) -0.0007(6) 0.0377(7) -0.0006(6)
O1 0.0657(8) 0.0545(7) 0.0485(7) -0.0020(5) 0.0434(7) 0.0057(5)
C5 0.0510(9) 0.0657(11) 0.0421(9) -0.0100(7) 0.0384(8) -0.0054(7)
C7 0.0743(12) 0.0767(13) 0.0617(11) -0.0183(10) 0.0581(11) -0.0197(9)
C6 0.0573(11) 0.0934(16) 0.0656(12) 0.0003(10) 0.0478(11) -0.0053(11)
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C4 O2 C5 . 117.70(12)
C1 C2 C3 . 119.73(14)
C1 C2 C4 . 118.34(13)
C3 C2 C4 . 121.92(13)
C1 C3 C2 3 119.93(13)
C1 C3 H3 3 120
C2 C3 H3 . 120
C3 C1 C2 3 120.34(14)
C3 C1 H1 3 119.8
C2 C1 H1 . 119.8
O1 C4 O2 . 125.00(15)
O1 C4 C2 . 123.28(13)
O2 C4 C2 . 111.72(12)
O2 C5 C6 . 108.93(16)
O2 C5 C7 . 105.04(14)
C6 C5 C7 . 114.16(17)
O2 C5 H5 . 109.5
C6 C5 H5 . 109.5
C7 C5 H5 . 109.5
C5 C7 H7A . 109.5
C5 C7 H7B . 109.5
H7A C7 H7B . 109.5
C5 C7 H7C . 109.5
H7A C7 H7C . 109.5
H7B C7 H7C . 109.5
C5 C6 H6A . 109.5
C5 C6 H6B . 109.5
H6A C6 H6B . 109.5
C5 C6 H6C . 109.5
H6A C6 H6C . 109.5
H6B C6 H6C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O2 C4 1.3311(18)
O2 C5 1.469(2)
C2 C1 1.393(2)
C2 C3 1.396(2)
C2 C4 1.496(2)
C3 H3 0.93
C1 H1 0.93
C4 O1 1.2058(19)
C5 C6 1.504(3)
C5 C7 1.509(3)
C5 H5 0.98
C7 H7A 0.96
C7 H7B 0.96
C7 H7C 0.96
C6 H6A 0.96
C6 H6B 0.96
C6 H6C 0.96
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 O1 2_655 0.93 2.90 3.532(4) 126 yes
C1 H1 O1 4_455 0.93 2.93 3.546(3) 125 yes
C7 H7B O1 2_756 0.96 2.67 3.560(4) 153 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 174579
