One-dimensional self-assembly of bis(3-benzylpentane-2,4-dionato)copper(II) in the solid state mediated by weak C—H...O hydrogen bonding
Nenad Judas̆; Branko Kaitner; Acta Crystallographica, Section E 62 (2006) m163–m165; doi:10.1107/S1600536805042042

data_2207866
_publ_section_title
;One-dimensional self-assembly of bis(3-benzylpentane-2,4-dionato)copper(II)
 in
the solid state mediated by weak C---H...O hydrogen bonding
;
_journal_coeditor_code           RZ6151
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m163
_journal_page_last               m165
_journal_paper_doi               10.1107/S1600536805042042
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C12 H13 O2)2]'
_chemical_formula_moiety         'C24 H26 Cu O4'
_chemical_formula_sum            'C24 H26 Cu O4'
_chemical_formula_weight         441.99
_chemical_melting_point          480
_chemical_name_common            bis(\a-benzylacetylacetonato)copper(II)
_chemical_name_systematic
;
bis(3-benzylpentane-2,4-dionato)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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.970(14)
_cell_angle_beta                 99.044(12)
_cell_angle_gamma                98.254(12)
_cell_formula_units_Z            1
_cell_length_a                   4.9124(13)
_cell_length_b                   9.9691(2)
_cell_length_c                   11.887(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      11
_cell_volume                     524.1(2)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997),
MERCURY (Bruno <i>et al.</i>,  2002),
RasTop (Valadon, 2004) and POVRay (Persistence of Vision Pty,
2004)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  'Planar Graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4582
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.7701
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method    'flotation in what?'
_exptl_crystal_description       needle
_exptl_crystal_F_000             231
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2132
_reflns_number_total             2291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6151.cif
_cod_data_source_block           I
_cod_database_code               2207866