<i>trans</i>-Bis(hinokitiolato)copper(II) <i>trans</i>-bis(hinokitiolato)palladium(II) cocrystals with (5/1) and (3/2) formulations
Ho, Douglas M.; Zdilla, Michael J.; Acta Crystallographica Section C 67 (2011) m100–m104; doi:10.1107/S0108270111007372

data_2018042
_publ_section_title
;
 <i>trans</i>-Bis(hinokitiolato)copper(II)
 <i>trans</i>-bis(hinokitiolato)palladium(II) cocrystals with (5/1) and
 (3/2) formulations
;
_journal_coeditor_code           OV3001
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m100
_journal_page_last               m104
_journal_paper_doi               10.1107/S0108270111007372
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C10 H11 O2)2] [Pd (C10 H11 O2)2]0.2'
_chemical_formula_moiety         'C20 H22 Cu O4, 0.2(C20 H22 O4 Pd)'
_chemical_formula_structural     'C20 H22 Cu0.83 O4 Pd0.17'
_chemical_formula_sum            'C20 H22 Cu0.83 O4 Pd0.17'
_chemical_formula_weight         396.99
_chemical_name_common            tu296
_chemical_name_systematic
;<i>trans</i>-bis(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)copper(II)--
<i>trans</i>-bis(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)palladium(II)
(5/1)
;
_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     isomor
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.2230(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1971(6)
_cell_length_b                   9.8999(6)
_cell_length_c                   11.0409(7)
_cell_measurement_reflns_used    4376
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.41
_cell_volume                     923.83(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction
'SAINT (Bruker, 2008) and SADABS (Bruker, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\w scans, 995 0.5\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7850
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             411.7
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0348P)^2^+0.2451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                1814
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3001.cif
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018042
_cod_database_fobs_code          2018042