<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_2018043
_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]0.67'
_chemical_formula_moiety         'C20 H22 Cu0.60 O4 Pd0.40'
_chemical_formula_structural     'C20 H22 Cu0.60 O4 Pd0.40'
_chemical_formula_sum            'C20 H22 Cu0.6 O4 Pd0.4'
_chemical_formula_weight         407.06
_chemical_name_common            tu369
_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)
(3/2)
;
_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                 112.6809(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1703(12)
_cell_length_b                   9.8475(12)
_cell_length_c                   10.9850(14)
_cell_measurement_reflns_used    4540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.41
_cell_volume                     915.3(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f and \w scans, 1155 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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8292
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_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    1.142
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             419.6
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0223P)^2^+0.2859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                1883
_reflns_number_total             2190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3001.cif
_cod_data_source_block           VI
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H22 Cu0.60 O4 Pd0.40'
_cod_database_code               2018043
_cod_database_fobs_code          2018043