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_2019678
_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], 4C8 H10'
_chemical_formula_moiety         'C30 H2 Cu F20 O4, 4(C8 H10)'
_chemical_formula_sum            'C62 H42 Cu F20 O4'
_chemical_formula_weight         1294.49
_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 tetrasolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 108.0612(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8034(16)
_cell_length_b                   14.2545(17)
_cell_length_c                   14.9313(17)
_cell_measurement_reflns_used    8297
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.0105
_cell_measurement_theta_min      2.2644
_cell_volume                     2793.1(6)
_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      100
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0343
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.264
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.386
_refine_ls_abs_structure_details
;
Refined as an inversion twin; 6303 Bijvoet pairs (Parsons <i>et al.</i>,
2013)
;
_refine_ls_abs_structure_Flack   0.494(13)
_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     793
_refine_ls_number_reflns         12693
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0440P)^2^+0.2568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                10311
_reflns_number_total             12693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3552sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2019676--2019678.cif.'
_cod_database_code               2019678
_cod_database_fobs_code          2019678
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.951
_shelx_hkl_checksum              67982
_shelx_res_checksum              10100