Hydrogen-bond-driven self-assembly of bis(3-benzylpentane-2,4-dionato)(nicotinamide)copper(II) in the solid state
Nenad Judaš; Branko Kaitner; Acta Crystallographica Section E 62 (2006) m241–m243; doi:10.1107/S1600536806000286

data_2208006
_publ_section_title
;
 Hydrogen-bond-driven self-assembly of
 bis(3-benzylpentane-2,4-dionato)(nicotinamide)copper(II) in the solid
 state
;
_journal_coeditor_code           CI6739
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m241
_journal_page_last               m243
_journal_paper_doi               10.1107/S1600536806000286
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C12 H13 O2)2 (C6 H6 N2 O)]'
_chemical_formula_moiety         'C30 H32 Cu N2 O5'
_chemical_formula_sum            'C30 H32 Cu N2 O5'
_chemical_formula_weight         564.13
_chemical_name_systematic
;
bis(3-benzylpentane-2,4-dionato)(nicotinamide)copper(II)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.018(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3775(18)
_cell_length_b                   22.5695(19)
_cell_length_c                   10.0534(12)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      10.1
_cell_volume                     2804.6(6)
_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 (Version 1.2.1; Bruno <i>et al.</i>,  2002),
RasTop (Valadon, 2004) and
POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1803
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6404
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0738P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                2868
_reflns_number_total             6128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6739.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208006
_cod_database_fobs_code          2208006