Self-assembly of bis(1,3-diphenylpropane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>')bis(thiomorpholine-κ<i>N</i>)cobalt(II)
Nenad Judaš; Ivan Halasz; Dejan-Krešimir Bučar; Acta Crystallographica Section E 62 (2006) m283–m285; doi:10.1107/S1600536806000596

data_2208175
_publ_section_title
;Self-assembly of
 bis(1,3-diphenylpropane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>')bis(thiomorpholine-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           SU6258
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m283
_journal_page_last               m285
_journal_paper_doi               10.1107/S1600536806000596
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C15 H12 O2)2 (C4 H8 N S)2]'
_chemical_formula_moiety         'C38 H40 Co N2 O4 S2'
_chemical_formula_sum            'C38 H40 Co N2 O4 S2'
_chemical_formula_weight         711.79
_chemical_name_common
;
bis(dibenzoylmethanato)di(thiomorpholine)cobalt(II)
;
_chemical_name_systematic
;
bis(1,3-diphenylpropane-1,3-dionato)bis(thiomorpholine)cobalt(II)
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.345(2)
_cell_length_b                   8.1767(9)
_cell_length_c                   22.104(2)
_cell_measurement_reflns_used    2147
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      54
_cell_measurement_theta_min      4
_cell_volume                     3496.4(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_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      295.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 CCD area-detector'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23809
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.97160
_exptl_absorpt_correction_T_min  0.82448
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+3.3855P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                1493
_reflns_number_total             1597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6258.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2208175
_cod_database_fobs_code          2208175