Three <i>p</i>-xylene-solvated pseudopolymorphs of bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)
Hori, Akiko; Nakajima, Kyosuke; Yuge, Hidetaka; Acta Crystallographica Section C 70 (2014) 960–964; doi:10.1107/S2053229614020294

data_2019677
_publ_section_title
;
 Three <i>p</i>-xylene-solvated pseudopolymorphs of
 bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)
;
_journal_coeditor_code           SK3552
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              960
_journal_page_last               964
_journal_paper_doi               10.1107/S2053229614020294
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C15 H F10 O2)2], 2C8 H10'
_chemical_formula_moiety         'C30 H2 Cu F20 O4, 2(C8 H10)'
_chemical_formula_sum            'C46 H22 Cu F20 O4'
_chemical_formula_weight         1082.19
_chemical_name_systematic
'Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>']copper(II) <i>p</i>-xylene disolvate'
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.7758(5)
_cell_angle_beta                 99.1187(5)
_cell_angle_gamma                105.8474(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5688(4)
_cell_length_b                   11.8976(6)
_cell_length_c                   12.2578(6)
_cell_measurement_reflns_used    8584
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.9393
_cell_measurement_theta_min      2.3792
_cell_volume                     1046.57(9)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  '<i>Generate Report</i> (Bruker, 2013)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12038
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.379
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             539
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.497
_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     324
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0387P)^2^+0.5676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                4520
_reflns_number_total             4714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3552sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2019676--2019678.cif.'
_cod_database_code               2019677
_cod_database_fobs_code          2019677
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.880
_shelx_hkl_checksum              17496
_shelx_res_checksum              57677