Bis(1,3-diphenylpropane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>')bis(morpholine-κ<i>N</i>)cobalt(II)
Branko Kaitner; Ernest Meštrović; Acta Crystallographica Section E 63 (2007) m1549–m1550; doi:10.1107/S1600536807020557

data_2213429
_publ_section_title
Bis(1,3-diphenylpropane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>')bis(morpholine-\k<i>N</i>)cobalt(II)
_journal_coeditor_code           KP2100
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1549
_journal_page_last               m1550
_journal_paper_doi               10.1107/S1600536807020557
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C15 H11 O2)2 (C4 H4 N O)2]'
_chemical_formula_moiety         'C38 H40 Co N2 O6'
_chemical_formula_sum            'C38 H40 Co N2 O6'
_chemical_formula_weight         679.65
_chemical_name_common
;
bis(dibenzoylmethanoato)
bis(morpholine)cobalt(II)
;
_chemical_name_systematic
;
Bis(1,3-diphenylpropane-1,3-dionato-\k^2^O,O')bis(morpholine-\kN)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and edit by enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 96.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3100(10)
_cell_length_b                   8.0640(10)
_cell_length_c                   18.6420(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1690.6(3)
_computing_cell_refinement       'XRED (Stoe & Cie, 1994)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1994)'
_computing_data_reduction        XRED
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Philips Stoe upgrade'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5060
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1132P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                3152
_reflns_number_total             4924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2100.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213429
_cod_database_fobs_code          2213429