Crystal structure and Hirshfeld surface analysis of 2,2'-{(1<i>E</i>,1'<i>E</i>)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[4-(trifluoromethoxy)phenol]copper(II) hydroquinone hemisolvate
Kansiz, Sevgi; Meral, Seher; Dege, Necmi; Agar, Aysen Alaman; Fritsky, Igor O.; Acta Crystallographica Section E 75 (2019) 1729–1733; doi:10.1107/S2056989019014294

data_2243159
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2,2'-{(1<i>E</i>,1'<i>E</i>)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[4-(trifluoromethoxy)phenol]copper(II)
 hydroquinone hemisolvate
;
_journal_coeditor_code           LH5932
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1729
_journal_page_last               1733
_journal_paper_doi               10.1107/S2056989019014294
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C18 H12 F6 N2 O4)], 0.5C6 H6 O2'
_chemical_formula_moiety         'C18 H12 Cu F6 N2 O4, 0.5(C6 H6 O2)'
_chemical_formula_sum            'C21 H15 Cu F6 N2 O5'
_chemical_formula_weight         552.89
_chemical_name_systematic
;2,2'-{(1<i>E</i>,1'<i>E</i>)-[Ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[4-(trifluoromethoxy)phenol]copper(II)
hydroquinone hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                92.633(9)
_cell_angle_beta                 97.310(9)
_cell_angle_gamma                98.670(9)
_cell_formula_units_Z            2
_cell_length_a                   9.3167(10)
_cell_length_b                   10.0363(10)
_cell_length_c                   11.8052(13)
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.55
_cell_measurement_theta_min      2.06
_cell_volume                     1080.0(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2017 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9277
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.057
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       stick
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                2818
_reflns_number_total             4105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5932sup1.cif
_cod_data_source_block           I
_cod_database_code               2243159
_cod_database_fobs_code          2243159
_shelx_hkl_checksum              70096
_shelx_res_checksum              15039