Bis(hinokitiolato)copper(II): modification (III)
Ho, Douglas M.; Acta Crystallographica Section C 66 (2010) m145–m148; doi:10.1107/S0108270110015581

data_2017661
_publ_section_title
;
 Bis(hinokitiolato)copper(II): modification (III)
;
_journal_coeditor_code           EG3045
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m145
_journal_page_last               m148
_journal_paper_doi               10.1107/S0108270110015581
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C10 H11 O2)2]3 , [Cu (C10 H11 O2)2]2'
_chemical_formula_moiety         'C60 H66 Cu3 O12 , C40 H44 Cu2 O8'
_chemical_formula_structural     '[Cu (C10 H11 O2)2]3 [Cu (C10 H11 O2)2]2'
_chemical_formula_sum            'C100 H110 Cu5 O20'
_chemical_formula_weight         1949.58
_chemical_name_common            dmh097
_chemical_name_systematic
'tetrakis(\m~2~-3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)-1:2\k^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^7^;1:2\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^7^;2:3\k^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^1^;2:3\k^3^<i>O</i>^7^:<i>O</i>^1^,<i>O</i>^7^-bis(3-isopropyl-7-oxocyclohepta-1,3,5-trienolato)-1\k^2^<i>O</i>^1^,<i>O</i>^7^;3\k^2^<i>O</i>^1^,<i>O</i>^7^-tricopper(II)--bis(\m-3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)-\k^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^7^;\k^3^<i>O</i>^7^:<i>O</i>^1^,<i>O</i>^7^-bis[(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato-\k^2^<i>O</i>,<i>O</i>')copper(II)] (1/1)'
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.847(2)
_cell_angle_beta                 79.812(2)
_cell_angle_gamma                88.897(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6263(2)
_cell_length_b                   12.8911(4)
_cell_length_c                   19.4499(6)
_cell_measurement_reflns_used    10341
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.11
_cell_volume                     2268.50(11)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEP-3 (Version 2.02; 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; 500 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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34847
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            grey-green
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1015
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0699P)^2^+1.1310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                6392
_reflns_number_total             10341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3045.cif
_cod_data_source_block           III
_cod_database_code               2017661
_cod_database_fobs_code          2017661