#------------------------------------------------------------------------------
#$Date: 2020-09-02 04:18:03 +0300 (Wed, 02 Sep 2020) $
#$Revision: 255789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241157.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_7241157
loop_
_publ_author_name
'Torubaev, Yury'
'Skabitskiy, Ivan V.'
_publ_section_title
;
 New Supramolecular Heterosynthon
 [C-I∙∙∙O=C(carboxylate)] at Work: Engineering of the
 Copper Acetates Cocrystals.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01093F
_journal_year                    2020
_chemical_formula_moiety         'C6 F4 I2, 2(C2 H4 O2)'
_chemical_formula_sum            'C10 H8 F4 I2 O4'
_chemical_formula_weight         521.96
_chemical_name_systematic
'1,4-diiodo-tetrafluorobenzene acetic acid solvate'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-15
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1477(5)
_cell_length_b                   4.3981(2)
_cell_length_c                   11.0800(4)
_cell_measurement_reflns_used    7546
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.83
_cell_measurement_theta_min      2.71
_cell_volume                     731.98(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14318
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.325
_diffrn_reflns_theta_min         2.712
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8437.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetic acid'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0028P)²+0.8357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2421
_reflns_number_total             2678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01093f2.cif
_cod_data_source_block           2_CCDC1
_cod_database_code               7241157
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.462
_shelx_estimated_absorpt_t_min   0.422
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.71520(2) 0.23949(3) 0.46648(2) 0.01608(5) Uani 1 1 d . . . . .
F1 F 0.52599(7) 0.4096(2) 0.32523(10) 0.0173(2) Uani 1 1 d . . . . .
F2 F 0.36191(7) 0.2159(3) 0.34240(10) 0.0184(2) Uani 1 1 d . . . . .
O2 O 0.99919(10) 0.7795(4) 0.37734(15) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.89878(9) 0.4522(3) 0.43111(14) 0.0246(3) Uani 1 1 d . . . . .
C4 C 0.51437(11) 0.2056(4) 0.41184(15) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.42898(11) 0.1075(4) 0.42209(15) 0.0123(3) Uani 1 1 d . . . . .
C3 C 0.58738(11) 0.0979(4) 0.48881(15) 0.0123(3) Uani 1 1 d . . . . .
C1 C 0.92018(12) 0.6471(5) 0.36188(18) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.86045(13) 0.7583(5) 0.25295(18) 0.0235(4) Uani 1 1 d . . . . .
H2A H 0.8553 0.9801 0.2568 0.035 Uiso 1 1 calc GR . . . .
H2B H 0.8014 0.6664 0.2517 0.035 Uiso 1 1 calc GR . . . .
H2C H 0.8855 0.7012 0.1789 0.035 Uiso 1 1 calc GR . . . .
H2 H 1.026(2) 0.710(7) 0.436(3) 0.054(10) Uiso 1 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 H2 107(2) . . ?
F1 C4 C5 118.56(15) . . ?
F1 C4 C3 119.95(15) . . ?
C5 C4 C3 121.49(15) . . ?
F2 C5 C4 118.12(15) . . ?
F2 C5 C3 120.67(15) . 3_656 ?
C4 C5 C3 121.21(15) . 3_656 ?
C4 C3 I1 120.30(12) . . ?
C5 C3 I1 122.40(12) 3_656 . ?
C5 C3 C4 117.29(15) 3_656 . ?
O2 C1 C2 113.85(18) . . ?
O1 C1 O2 122.47(18) . . ?
O1 C1 C2 123.68(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C3 2.0787(16) . ?
F1 C4 1.3420(19) . ?
F2 C5 1.3444(19) . ?
O2 C1 1.322(2) . ?
O2 H2 0.78(3) . ?
O1 C1 1.222(2) . ?
C4 C5 1.382(2) . ?
C4 C3 1.390(2) . ?
C5 C3 1.384(2) 3_656 ?
C3 C5 1.384(2) 3_656 ?
C1 C2 1.494(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
