A urea adduct of bis(hinokitiolato)copper(II)
Ho, Douglas M.; Acta Crystallographica Section C 66 (2010) m294–m299; doi:10.1107/S0108270110035602

data_2017798
_publ_section_title
;
 A urea adduct of bis(hinokitiolato)copper(II)
;
_journal_coeditor_code           EG3059
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m294
_journal_page_last               m299
_journal_paper_doi               10.1107/S0108270110035602
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C10 H11 O2)4] , 6C H4 N2 O , 2C3 H6 O'
_chemical_formula_moiety         'C40 H44 Cu2 O8 , 6C H4 N2 O , 2C3 H6 O'
_chemical_formula_structural     'C40 H44 Cu2 O8 , 6C H4 N2 O , 2C3 H6 O'
_chemical_formula_sum            'C52 H80 Cu2 N12 O16'
_chemical_formula_weight         1256.36
_chemical_name_common            dmh101
_chemical_name_systematic
;
Bis(\m~2~-3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)-
bis[(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)copper(II)]--urea--acetone
(1/6/2)
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.3850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0125(2)
_cell_length_b                   11.0470(2)
_cell_length_c                   17.2731(3)
_cell_measurement_reflns_used    41379
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.23
_cell_volume                     3042.95(9)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w scans; 800 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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41379
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6996
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0770P)^2^+0.7191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                4582
_reflns_number_total             6996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3059.cif
_cod_data_source_block           IV
_cod_original_cell_volume        3042.95(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017798
_cod_database_fobs_code          2017798