(+<i>ac</i>,{-}<i>ac</i>)-<i>trans</i>-Bis(hinokitiolato)copper(II) and its chloroform disolvate
Ho, Douglas M.; Berardini, Michael E.; Arvanitis, Georgia M.; Acta Crystallographica Section C 65 (2009) m391–m394; doi:10.1107/S0108270109034647

data_2017331
_publ_section_title
;
 (+<i>ac</i>,{-}<i>ac</i>)-<i>trans</i>-Bis(hinokitiolato)copper(II)
 and its chloroform disolvate
;
_journal_coeditor_code           FN3033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m391
_journal_page_last               m394
_journal_paper_doi               10.1107/S0108270109034647
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C10 H11 O2)2]'
_chemical_formula_moiety         'C20 H22 Cu O4'
_chemical_formula_structural     'Cu (C10 H11 O2)2'
_chemical_formula_sum            'C20 H22 Cu O4'
_chemical_formula_weight         389.92
_chemical_name_common            dmh102
_chemical_name_systematic
;
(+<i>ac</i>,-<i>ac</i>)-<i>trans</i>-bis(3-isopropyl-7-oxocyclohepta-
1,3,5-trienolato)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.037(2)
_cell_angle_beta                 76.362(3)
_cell_angle_gamma                80.093(3)
_cell_formula_units_Z            1
_cell_length_a                   6.3371(2)
_cell_length_b                   8.4915(5)
_cell_length_c                   8.7216(5)
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.45
_cell_volume                     440.93(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997), SHELXTL (Sheldrick, 2008)
and
PLATON (Spek, 2009)
;
_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      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w scans; 600 1.0\% 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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8954
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.7868
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             203
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                1461
_reflns_number_total             2006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3033.cif
_cod_data_source_block           IV
_cod_database_code               2017331
_cod_database_fobs_code          2017331