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_1509256
_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         'C38 H26 Co1 N2 O4'
_chemical_formula_sum            'C38 H26 Co N2 O4'
_chemical_formula_weight         633.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-11-02
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 92.180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6020(10)
_cell_length_b                   17.185(2)
_cell_length_c                   16.951(2)
_cell_measurement_reflns_used    3242
_cell_measurement_temperature    295
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.6
_cell_volume                     3377.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14178
_diffrn_reflns_theta_max         25.268
_diffrn_reflns_theta_min         1.688
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_standards_decay_%        0.02
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
8.27 11.5 3.44
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0758
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0602
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4309
_reflns_number_total             6124
_reflns_threshold_expression     I>1.0\s(I)
_cod_data_source_file            grecia2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H26 Co1 N2 O4'
_cod_database_code               1509256