Co-crystal structure, Hirshfeld surface analysis and DFT studies of 3,4-ethylenedioxythiophene solvated bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)
Habuka, Yusuke; Takeuchi, Emily Ami; Hori, Akiko; Acta Crystallographica Section E 76 (2020) 820–825; doi:10.1107/S2056989020006155

data_2243391
_publ_section_title
;
 Co-crystal structure, Hirshfeld surface analysis and DFT studies of
 3,4-ethylenedioxythiophene solvated
 bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)
;
_journal_coeditor_code           TX2020
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              820
_journal_page_last               825
_journal_paper_doi               10.1107/S2056989020006155
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu (C15 H F10 O2)2], 3(C6 H6 O2 S)'
_chemical_formula_moiety         'C30 H2 Cu F20 O4, 3(C6 H6 O2 S)'
_chemical_formula_sum            'C48 H20 Cu F20 O10 S3'
_chemical_formula_weight         1296.36
_chemical_name_systematic
;
Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)
3,4-ethylenedioxythiophene trisolvate
;
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.2110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7343(3)
_cell_length_b                   46.8973(16)
_cell_length_c                   13.2580(5)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.61
_cell_volume                     4746.9(3)
_computing_cell_refinement
;
APEX3 (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>shelXle</i> (H\"ubschle et al., 2011)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54634
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.332
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         8367
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0217P)^2^+17.5257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                7663
_reflns_number_total             8367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2020sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243391
_cod_database_fobs_code          2243391
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              97680
_shelx_res_checksum              30416