#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/48/2214898.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_2214898
loop_
_publ_author_name
'B. Thimme Gowda'
'Sabine Foro'
'Roopa Nayak'
'Hartmut Fuess'
_publ_section_title
;
 4-Methoxyphenyl benzoate
;
_journal_coeditor_code           WN2169
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3507
_journal_page_last               o3507
_journal_paper_doi               10.1107/S160053680703406X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H12 O3'
_chemical_formula_moiety         'C14 H12 O3'
_chemical_formula_sum            'C14 H12 O3'
_chemical_formula_weight         228.24
_chemical_name_common            'p-Methoxyphenyl benzoate'
_chemical_name_systematic
;
4-Methoxyphenyl benzoate
;
_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                   14.3030(10)
_cell_length_b                   6.4799(7)
_cell_length_c                   25.113(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      4.69
_cell_volume                     2327.5(4)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3699
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.107
_refine_ls_extinction_coef       0.0102(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+0.3393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1876
_reflns_number_total             2067
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2169.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               2214898
_cod_database_fobs_code          2214898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_occupancy
C C1 0.12046(8) -0.07468(18) 0.77616(5) 0.0468(3) Uani d 1
C C2 0.16769(8) 0.10896(19) 0.77077(5) 0.0514(3) Uani d 1
H H2 0.1991(10) 0.164(2) 0.8005(6) 0.062 Uiso d 1
C C3 0.16764(8) 0.21005(19) 0.72225(5) 0.0503(3) Uani d 1
H H3 0.2002(10) 0.342(2) 0.7183(5) 0.060 Uiso d 1
C C4 0.12047(8) 0.12494(18) 0.67947(4) 0.0455(3) Uani d 1
C C5 0.07270(8) -0.06046(18) 0.68560(5) 0.0493(3) Uani d 1
H H5 0.0400(10) -0.118(2) 0.6556(5) 0.059 Uiso d 1
C C6 0.07288(8) -0.16024(19) 0.73398(5) 0.0494(3) Uani d 1
H H6 0.0408(10) -0.290(2) 0.7388(5) 0.059 Uiso d 1
C C7 0.09183(8) -0.11004(19) 0.86903(5) 0.0501(3) Uani d 1
C C8 0.10711(8) -0.24883(19) 0.91488(5) 0.0492(3) Uani d 1
C C9 0.14336(10) -0.4464(2) 0.90924(6) 0.0584(3) Uani d 1
H H9 0.1586(11) -0.496(2) 0.8733(6) 0.070 Uiso d 1
C C10 0.15736(11) -0.5668(3) 0.95396(7) 0.0716(4) Uani d 1
H H10 0.1801(12) -0.702(3) 0.9493(7) 0.086 Uiso d 1
C C11 0.13484(12) -0.4930(3) 1.00365(7) 0.0790(5) Uani d 1
H H11 0.1452(12) -0.582(3) 1.0353(8) 0.095 Uiso d 1
C C12 0.09794(14) -0.2973(3) 1.00923(6) 0.0800(5) Uani d 1
H H12 0.0753(12) -0.247(3) 1.0449(7) 0.096 Uiso d 1
C C13 0.08494(11) -0.1753(2) 0.96511(5) 0.0649(4) Uani d 1
H H13 0.0600(11) -0.038(3) 0.9686(6) 0.078 Uiso d 1
C C14 0.16889(14) 0.3934(3) 0.62070(7) 0.0706(4) Uani d 1
H H14A 0.2357(14) 0.377(3) 0.6281(6) 0.085 Uiso d 1
H H14B 0.1605(12) 0.420(3) 0.5825(7) 0.085 Uiso d 1
H H14C 0.1478(12) 0.500(3) 0.6441(7) 0.085 Uiso d 1
O O1 0.12642(6) -0.19084(13) 0.82345(3) 0.0558(3) Uani d 1
O O2 0.05426(8) 0.05500(15) 0.87100(4) 0.0733(3) Uani d 1
O O3 0.11796(7) 0.20889(14) 0.62955(3) 0.0607(3) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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 121.06(11)
C2 C1 O1 121.05(11)
C6 C1 O1 117.63(11)
C1 C2 C3 119.76(11)
C1 C2 H2 118.9(8)
C3 C2 H2 121.3(8)
C4 C3 C2 119.70(11)
C4 C3 H3 120.2(8)
C2 C3 H3 120.1(8)
O3 C4 C3 124.50(11)
O3 C4 C5 115.61(10)
C3 C4 C5 119.87(11)
C6 C5 C4 120.17(11)
C6 C5 H5 120.6(8)
C4 C5 H5 119.2(8)
C1 C6 C5 119.43(11)
C1 C6 H6 119.3(8)
C5 C6 H6 121.3(8)
O2 C7 O1 123.00(11)
O2 C7 C8 125.29(11)
O1 C7 C8 111.71(10)
C13 C8 C9 119.71(12)
C13 C8 C7 117.80(12)
C9 C8 C7 122.48(11)
C10 C9 C8 119.45(14)
C10 C9 H9 122.0(9)
C8 C9 H9 118.5(9)
C11 C10 C9 120.48(15)
C11 C10 H10 121.1(11)
C9 C10 H10 118.4(11)
C10 C11 C12 120.08(15)
C10 C11 H11 119.3(11)
C12 C11 H11 120.7(11)
C13 C12 C11 119.90(15)
C13 C12 H12 119.2(11)
C11 C12 H12 120.7(11)
C12 C13 C8 120.36(15)
C12 C13 H13 120.5(10)
C8 C13 H13 119.1(10)
O3 C14 H14A 112.3(11)
O3 C14 H14B 103.8(10)
H14A C14 H14B 108.9(14)
O3 C14 H14C 110.6(11)
H14A C14 H14C 105.6(14)
H14B C14 H14C 115.8(15)
C7 O1 C1 118.98(9)
C4 O3 C14 117.76(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.3751(17)
C1 C6 1.3756(17)
C1 O1 1.4086(14)
C2 C3 1.3832(17)
C2 H2 0.943(14)
C3 C4 1.3833(16)
C3 H3 0.979(14)
C4 O3 1.3671(14)
C4 C5 1.3906(16)
C5 C6 1.3764(17)
C5 H5 0.963(14)
C6 H6 0.964(15)
C7 O2 1.1978(15)
C7 O1 1.3524(14)
C7 C8 1.4774(17)
C8 C13 1.3852(18)
C8 C9 1.3886(18)
C9 C10 1.382(2)
C9 H9 0.983(15)
C10 C11 1.375(2)
C10 H10 0.942(18)
C11 C12 1.381(3)
C11 H11 0.992(19)
C12 C13 1.374(2)
C12 H12 1.007(18)
C13 H13 0.961(17)
C14 O3 1.4176(17)
C14 H14A 0.98(2)
C14 H14B 0.982(18)
C14 H14C 0.956(19)
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
C6 C1 C2 C3 0.00(18)
O1 C1 C2 C3 173.98(10)
C1 C2 C3 C4 -0.36(18)
C2 C3 C4 O3 -178.21(11)
C2 C3 C4 C5 0.62(18)
O3 C4 C5 C6 178.39(11)
C3 C4 C5 C6 -0.54(17)
C2 C1 C6 C5 0.08(17)
O1 C1 C6 C5 -174.10(10)
C4 C5 C6 C1 0.18(17)
O2 C7 C8 C13 -6.8(2)
O1 C7 C8 C13 172.67(12)
O2 C7 C8 C9 173.90(14)
O1 C7 C8 C9 -6.61(17)
C13 C8 C9 C10 -0.4(2)
C7 C8 C9 C10 178.90(13)
C8 C9 C10 C11 0.6(2)
C9 C10 C11 C12 0.0(3)
C10 C11 C12 C13 -0.9(3)
C11 C12 C13 C8 1.1(3)
C9 C8 C13 C12 -0.5(2)
C7 C8 C13 C12 -179.82(14)
O2 C7 O1 C1 1.65(19)
C8 C7 O1 C1 -177.86(10)
C2 C1 O1 C7 64.57(15)
C6 C1 O1 C7 -121.25(12)
C3 C4 O3 C14 1.48(19)
C5 C4 O3 C14 -177.40(12)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 120768
