New Supramolecular Heterosynthon [C-I∙∙∙O=C(carboxylate)] at Work: Engineering of the Copper Acetates Cocrystals.
Torubaev, Yury; Skabitskiy, Ivan V.; CrystEngComm  (2020) –; doi:10.1039/D0CE01093F

data_7241156
_publ_section_title
;
 New Supramolecular Heterosynthon
 [C-I&#x2219;&#x2219;&#x2219;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         '4(C3 F2 I), C10 H20 Cu2 O10'
_chemical_formula_sum            'C22 H20 Cu2 F8 I4 O10'
_chemical_formula_weight         1231.06
_chemical_name_systematic
'Di-coper(II) tetra-acetate 1,4-diiodo tetrafluorobenzene'
_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
_audit_creation_date             2020-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.020(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4000(5)
_cell_length_b                   15.2947(9)
_cell_length_c                   30.1955(17)
_cell_measurement_reflns_used    3601
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.736
_cell_measurement_theta_min      2.719
_cell_volume                     3391.9(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.078
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    4.986
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1737 before and 0.0970 after correction. The Ratio of minimum to maximum transmission is 0.7065. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2296
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0889
_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/[\s^2^(Fo^2^)+(0.0712P)^2^+52.1700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3907
_reflns_number_total             6134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01093f2.cif
_cod_data_source_block           2
_cod_database_code               7241156
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.789
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9551(7)
 0.0449(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O00G-H00G
 0.85 with sigma of 0.01
 O00K-H00K
 0.85 with sigma of 0.01
 C015-H00G
 1.914904 with sigma of 0.02
 Cu05-H00G
 2.785195 with sigma of 0.02
 C017-H00K
 1.91592 with sigma of 0.02
 Cu06-H00K
 2.788988 with sigma of 0.02
4.a Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C010(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,
 H01H,H01I), C015(H01J,H01K,H01L), C017(H01M,H01N,H01O)
;
_shelx_res_checksum              89887
_olex2_submission_special_instructions 'No special instructions were received'