Different Geometries of Novel Cobalt(II) Compounds with 2-Hydroxy-benzophenones and Neocuproine: Crystal and Molecular Structures of [Co(2-hydroxy-benzophenone)~2~(neoc)], [Co(2-hydroxy-4-methoxybenzophenone)(neoc)Br] and [Co(neoc)Br~2~].CH~3~OH.H~2~O
Maria Lalia-Kantouri; Christos D. Papadopoulos; Antonios G. Hatzidimitriou; Michael P. Sigalas; Miguel Quirós; Stavroula Skoulika; Polyhedron 52 (2013) 1306–1316; doi:10.1016/j.poly.2012.06.012

data_1544271
_publ_section_title
;
 Different Geometries of Novel Cobalt(II) Compounds with
 2-Hydroxy-benzophenones and Neocuproine: Crystal and Molecular Structures
 of [Co(2-hydroxy-benzophenone)~2~(neoc)],
 [Co(2-hydroxy-4-methoxybenzophenone)(neoc)Br] and
 [Co(neoc)Br~2~].CH~3~OH.H~2~O
;
_journal_name_full               Polyhedron
_journal_page_first              1306
_journal_page_last               1316
_journal_paper_doi               10.1016/j.poly.2012.06.012
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C40 H30 Co N2 O4'
_chemical_formula_sum            'C40 H30 Co N2 O4'
_chemical_formula_weight         661.59
_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   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.090(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3689(17)
_cell_length_b                   16.701(2)
_cell_length_c                   17.007(3)
_cell_measurement_reflns_used    4673
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.4
_cell_volume                     3227.0(8)
_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 0.990
_diffrn_measured_fraction_theta_max 0.916
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20209
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         322
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                5716
_reflns_number_total             7408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            concapo.cif
_cod_data_source_block           concapo
_cod_original_cell_volume        3226.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1544271
_cod_database_fobs_code          1544271