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_7241155
_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         'C3 F2 I, C10 H10 Cu N2 O4'
_chemical_formula_sum            'C13 H10 Cu F2 I N2 O4'
_chemical_formula_weight         486.67
_chemical_name_systematic
'tetrakis(m2-Acetato')-bis((4-cyanopyridine-N)-copper(ii)) 1,4-diiodo tetrafluorobenzene'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                83.5190(10)
_cell_angle_beta                 85.9190(10)
_cell_angle_gamma                67.3020(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0657(6)
_cell_length_b                   8.1092(6)
_cell_length_c                   15.0924(12)
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.73
_cell_volume                     792.32(11)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8787
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.718
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0309 after correction.
The Ratio of minimum to maximum transmission is 0.7033.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_preparation       co-crystallization
_exptl_crystal_recrystallization_method 'slow evaporation from DCM'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0259
_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/[\s^2^(Fo^2^)+(0.0260P)^2^+0.3745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3500
_reflns_number_total             4198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01093f2.cif
_cod_data_source_block           1
_cod_database_code               7241155
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C5(H5), C2(H2)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              87279
_olex2_submission_special_instructions 'No special instructions were received'