<i>trans</i>-Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')bis(4-methyl-1,2,3-selenadiazole-κ<i>N</i>^3^)copper(II)
Boag, Neil M.; Jackson, Andrew D.; Lickiss, Paul D.; Pilkington, Richard D.; Redhouse, Alan D.; Acta Crystallographica Section E 66 (2010) m241–; doi:10.1107/S1600536810001297

data_2224968
_publ_section_title
<i>trans</i>-Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')bis(4-methyl-1,2,3-selenadiazole-\k<i>N</i>^3^)copper(II)
_journal_coeditor_code           HB5239
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m241
_journal_paper_doi               10.1107/S1600536810001297
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C5 H F6 O2)2 (C3 H4 N2 Se)2]'
_chemical_formula_moiety         'C16 H10 Cu F12 N4 O4 Se2'
_chemical_formula_sum            'C16 H10 Cu F12 N4 O4 Se2'
_chemical_formula_weight         771.74
_chemical_melting_point          355
_chemical_name_systematic
;
<i>trans</i>-Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-
\k^2^<i>O</i>,<i>O</i>')bis(4-methyl-1,2,3-selenadiazole-
\k<i>N</i>^3^)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.191(2)
_cell_length_b                   14.390(4)
_cell_length_c                   11.429(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.53
_cell_measurement_theta_min      7.92
_cell_volume                     1302.1(7)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Nicolet R3m/V'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3218
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.75
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+1.9640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                1894
_reflns_number_total             3014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5239.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224968
_cod_database_fobs_code          2224968