#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/70/7027033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027033
loop_
_publ_author_name
'Majeed, Zulfiqar'
'McWhinnie, William R.'
'Paxton, Keith'
'Hamor, Thomas A.'
_publ_section_title
;
 The reactions of heterocyclic organotellurium and selenium compounds with
 triiron dodecacarbonyl
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3947
_journal_paper_doi               10.1039/a805881d
_journal_year                    1998
_chemical_formula_sum            'C8 H6 O2'
_chemical_formula_weight         134.13
_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   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.760(2)
_cell_length_b                   10.799(3)
_cell_length_c                   8.234(3)
_cell_measurement_reflns_used    2740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.9
_cell_volume                     635.7(3)
_computing_cell_refinement
;
 Unit cell dimensions were obtained by post refinement of the full data 
set.
;
_computing_molecular_graphics    'ORTEP (see reference 13)'
_computing_structure_refinement  'SHELXL-93 (see reference 12)'
_computing_structure_solution    'Texsan (see reference 11)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2740
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.193
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_restrained_S_obs      1.161
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_obs          0.0739
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2246
_refine_ls_wR_factor_obs         0.1944
_reflns_number_observed          772
_reflns_number_total             966
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805881dsup1.cif
_cod_data_source_block           zulfi925a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1280P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027033
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0425(14) 0.064(2) 0.074(2) -0.0041(13) 0.0128(12) -0.0042(11)
O2 0.074(2) 0.078(2) 0.108(3) -0.023(2) 0.038(2) 0.008(2)
C1 0.050(2) 0.055(2) 0.065(2) -0.004(2) 0.014(2) -0.003(2)
C2 0.043(2) 0.048(2) 0.052(2) 0.007(2) 0.0121(14) -0.0004(15)
C3 0.053(2) 0.055(2) 0.066(2) 0.006(2) 0.017(2) 0.004(2)
C4 0.044(2) 0.073(3) 0.074(2) 0.015(2) 0.022(2) 0.009(2)
C5 0.043(2) 0.074(3) 0.073(2) 0.014(2) 0.003(2) -0.010(2)
C6 0.053(2) 0.057(2) 0.065(2) -0.003(2) 0.009(2) -0.003(2)
C7 0.045(2) 0.046(2) 0.053(2) 0.0033(15) 0.0100(15) 0.0001(14)
C8 0.055(2) 0.055(2) 0.066(2) 0.001(2) 0.018(2) -0.003(2)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.6238(3) 0.0925(2) 0.7126(3) 0.0630(9) Uani 1 d .
O2 O 0.6745(4) 0.2535(3) 0.8957(5) 0.0857(11) Uani 1 d .
C1 C 0.7321(5) 0.0095(4) 0.6496(5) 0.0592(10) Uani 1 d .
H1A H 0.6979(5) 0.0194(4) 0.5238(5) 0.071 Uiso 1 calc R
H1B H 0.7129(5) -0.0761(4) 0.6738(5) 0.071 Uiso 1 calc R
C2 C 0.9299(4) 0.0477(3) 0.7500(4) 0.0495(9) Uani 1 d .
C3 C 1.0960(5) 0.0028(4) 0.7469(5) 0.0594(10) Uani 1 d .
H3 H 1.0965(5) -0.0635(4) 0.6751(5) 0.071 Uiso 1 calc R
C4 C 1.2596(5) 0.0591(4) 0.8528(5) 0.0639(11) Uani 1 d .
H4 H 1.3727(5) 0.0317(4) 0.8516(5) 0.077 Uiso 1 calc R
C5 C 1.2576(5) 0.1574(4) 0.9627(5) 0.0691(12) Uani 1 d .
H5 H 1.3703(5) 0.1935(4) 1.0347(5) 0.083 Uiso 1 calc R
C6 C 1.0947(5) 0.2016(4) 0.9671(5) 0.0625(11) Uani 1 d .
H6 H 1.0942(5) 0.2666(4) 1.0410(5) 0.075 Uiso 1 calc R
C7 C 0.9298(4) 0.1455(3) 0.8569(4) 0.0510(9) Uani 1 d .
C8 C 0.7370(5) 0.1741(4) 0.8306(5) 0.0602(10) Uani 1 d .
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
C8 O1 C1 110.7(3)
O1 C1 C2 104.2(3)
C7 C2 C3 120.8(3)
C7 C2 C1 108.1(3)
C3 C2 C1 131.1(4)
C4 C3 C2 118.1(4)
C3 C4 C5 120.5(4)
C6 C5 C4 121.7(3)
C5 C6 C7 117.3(4)
C2 C7 C6 121.6(3)
C2 C7 C8 108.9(3)
C6 C7 C8 129.5(4)
O2 C8 O1 121.4(4)
O2 C8 C7 130.5(4)
O1 C8 C7 108.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C8 1.352(4)
O1 C1 1.455(4)
O2 C8 1.208(4)
C1 C2 1.491(5)
C2 C7 1.374(5)
C2 C3 1.386(5)
C3 C4 1.371(5)
C4 C5 1.399(6)
C5 C6 1.365(5)
C6 C7 1.388(5)
C7 C8 1.459(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 6885
