#------------------------------------------------------------------------------
#$Date: 2020-01-11 00:28:11 +0200 (Sat, 11 Jan 2020) $
#$Revision: 246665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/50/00/3500089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3500089
loop_
_publ_author_name
'Thierry Maris'
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_publ_section_title
;
 1-iodo-4-methoxybenzene
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2020
_chemical_formula_moiety         'C7 H7 I O'
_chemical_formula_sum            'C7 H7 I O'
_chemical_formula_weight         234.03
_chemical_name_systematic
;
1-iodo-4-methoxybenzene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-14
_audit_creation_method           olex2
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2275(2)
_cell_length_b                   7.2083(2)
_cell_length_c                   16.8213(5)
_cell_measurement_reflns_used    8698
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.404
_cell_measurement_theta_min      5.259
_cell_volume                     755.10(4)
_computing_cell_refinement
;
SAINT (2013) V8.38A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.38A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Platinum 135 CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13221
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.392
_diffrn_reflns_theta_min         5.259
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Bruker Microstar/FR591 generator'
_exptl_absorpt_coefficient_mu    32.651
_exptl_absorpt_correction_T_max  0.1693
_exptl_absorpt_correction_T_min  0.0275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1542 before and 0.0993 after correction. 
The Ratio of minimum to maximum transmission is 0.1624. 
The λ/2 correction factor is Not present.'
;
_exptl_crystal_colour            'clear light Colorless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_special_details
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.348(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0644
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                1375
_reflns_number_total             1407
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            i_phi_chme.cif
_cod_data_source_block           i_phi_chme
_cod_database_code               3500089
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y, z'
4 '-x+1/2, y, z+1/2'
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.81795(5) 0.71970(5) 0.81153(2) 0.03965(17) Uani 1 1 d . . . . .
O1 O 0.4217(8) 0.7402(6) 0.4726(3) 0.0368(10) Uani 1 1 d . . . . .
C1 C 0.4954(11) 0.7473(9) 0.5487(5) 0.0323(11) Uani 1 1 d . . . . .
C2 C 0.3885(11) 0.8271(9) 0.6127(3) 0.0352(12) Uani 1 1 d . . . . .
H2 H 0.254565 0.887524 0.604850 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4794(11) 0.8180(9) 0.6889(4) 0.0364(13) Uani 1 1 d . . . . .
H3 H 0.405858 0.870020 0.733078 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6767(9) 0.7331(10) 0.6995(5) 0.0329(15) Uani 1 1 d . . . . .
C5 C 0.7864(9) 0.6551(10) 0.6358(4) 0.0339(12) Uani 1 1 d . . . . .
H5 H 0.922583 0.598620 0.643653 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6944(7) 0.6605(11) 0.5598(4) 0.0328(15) Uani 1 1 d . . . . .
H6 H 0.766701 0.605522 0.516024 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2221(12) 0.8248(13) 0.4566(5) 0.0445(16) Uani 1 1 d . . . . .
H7A H 0.197315 0.826572 0.399028 0.067 Uiso 1 1 calc R U . . .
H7B H 0.223017 0.952144 0.476906 0.067 Uiso 1 1 calc R U . . .
H7C H 0.107391 0.754320 0.482599 0.067 Uiso 1 1 calc R U . . .
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
I1 0.0504(2) 0.0398(3) 0.0288(2) -0.0002(4) -0.0039(2) -0.00016(11)
O1 0.039(3) 0.043(2) 0.029(2) 0.0028(17) -0.0011(19) 0.0025(19)
C1 0.042(3) 0.029(3) 0.027(3) 0.001(2) 0.000(2) -0.003(2)
C2 0.039(3) 0.034(3) 0.032(3) 0.001(2) 0.003(3) 0.006(3)
C3 0.045(4) 0.034(3) 0.030(3) -0.002(2) 0.002(2) 0.001(2)
C4 0.045(4) 0.029(3) 0.025(4) -0.001(3) -0.003(2) -0.002(2)
C5 0.035(3) 0.031(3) 0.035(3) 0.002(3) 0.001(2) 0.002(2)
C6 0.040(4) 0.030(3) 0.028(3) -0.001(3) 0.003(2) 0.0022(18)
C7 0.042(4) 0.060(4) 0.032(4) 0.007(3) -0.006(3) 0.003(4)
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'
I I -0.3257 6.8362 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O1 C7 117.4(5) . .
O1 C1 C2 125.6(6) . .
O1 C1 C6 114.0(6) . .
C2 C1 C6 120.4(6) . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.6(6) . .
C3 C2 H2 120.2 . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.8(6) . .
C4 C3 H3 120.1 . .
C3 C4 I1 120.8(6) . .
C3 C4 C5 121.0(7) . .
C5 C4 I1 118.2(5) . .
C4 C5 H5 120.3 . .
C4 C5 C6 119.4(6) . .
C6 C5 H5 120.3 . .
C1 C6 C5 119.7(6) . .
C1 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C4 2.081(8) .
O1 C1 1.362(9) .
O1 C7 1.410(9) .
C1 C2 1.390(9) .
C1 C6 1.401(9) .
C2 H2 0.9500 .
C2 C3 1.403(9) .
C3 H3 0.9500 .
C3 C4 1.384(10) .
C4 C5 1.390(10) .
C5 H5 0.9500 .
C5 C6 1.401(9) .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
I1 C4 C5 C6 179.4(5) . . . .
O1 C1 C2 C3 177.4(6) . . . .
O1 C1 C6 C5 -178.9(6) . . . .
C1 C2 C3 C4 1.3(10) . . . .
C2 C1 C6 C5 -0.3(10) . . . .
C2 C3 C4 I1 179.3(5) . . . .
C2 C3 C4 C5 -0.4(10) . . . .
C3 C4 C5 C6 -0.8(10) . . . .
C4 C5 C6 C1 1.2(10) . . . .
C6 C1 C2 C3 -1.0(11) . . . .
C7 O1 C1 C2 1.6(10) . . . .
C7 O1 C1 C6 -179.9(7) . . . .

_cod_database_fobs_code 3500089
