Synthesis, Characterization, Thermal and Theoretical Studies of Cobalt(II) Addition Compounds with 2-Hydroxy-phenones and α-Diimines. Crystal and Molecular Structures of [Co(2-hydroxy-benzophenone)2(bipy)] -2-hydoxy-benzophenoneH (3) and [Co(2-hydroxy-benzophenone)2(phen)] (8)
Christos D. Papadopoulos; Antonios G. Hatzidimitriou; Miguel Quirós; Michael P. Sigalas; Maria Lalia-Kantouri; Polyhedron 30 (2011) 486–496; doi:10.1016/j.poly.2010.11.010

data_1509255
_publ_section_title
;
 Synthesis, Characterization, Thermal and Theoretical Studies of
 Cobalt(II) Addition Compounds with 2-Hydroxy-phenones and \a-Diimines.
 Crystal and Molecular Structures of [Co(2-hydroxy-benzophenone)2(bipy)]
 -2-hydoxy-benzophenoneH (3) and [Co(2-hydroxy-benzophenone)2(phen)] (8)
;
_journal_name_full               Polyhedron
_journal_page_first              486
_journal_page_last               496
_journal_paper_doi               10.1016/j.poly.2010.11.010
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C36 H26 Co N2 O4, C13 H10 O2'
_chemical_formula_sum            'C49 H36 Co N2 O6'
_chemical_formula_weight         807.73
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.229(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5296(15)
_cell_length_b                   22.753(4)
_cell_length_c                   20.084(3)
_cell_measurement_reflns_used    4577
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.3
_cell_volume                     4059.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24627
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        1.2
_diffrn_standards_number         296
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9080
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                6247
_reflns_number_total             9080
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            argon.cif
_cod_data_source_block           argon
_cod_original_cell_volume        4059.3(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1509255
_cod_database_fobs_code          1509255