#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180391 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7206078
loop_
_publ_author_name
'Cinčić, Dominik'
'Kaitner, Branko'
_publ_section_title
;
 Schiff base derived from 2-hydroxy-1-naphthaldehyde and
 liquid-assisted mechanochemical synthesis of its isostructural Cu(ii)
 and Co(ii) complexes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4351
_journal_paper_doi               10.1039/c0ce00421a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C46 H32 Co N2 O2'
_chemical_formula_sum            'C46 H32 Co N2 O2'
_chemical_formula_weight         703.67
_chemical_name_common
bis[N-(2-biphenyl)-2-oxy-1-naphthaldiminato]cobalt(II)
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.756(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3808(13)
_cell_length_b                   8.8392(4)
_cell_length_c                   16.2656(10)
_cell_measurement_reflns_used    2935
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3512.0(3)
_computing_cell_refinement
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD 170 (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'omega scan'
_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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19239
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.97049
_exptl_absorpt_correction_T_min  0.82268
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0409
_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/[σ²(Fo²)+(0.0504P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2622
_reflns_number_total             3820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00421a.txt
_cod_data_source_block           Compound_3_Cincic&Kaitner
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7206078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.72069(4) 0.7500 0.03815(14) Uani 1 2 d S . .
O1 O 0.56062(6) 0.85566(16) 0.76823(9) 0.0452(4) Uani 1 1 d . . .
N1 N 0.52906(6) 0.58608(18) 0.67456(9) 0.0347(4) Uani 1 1 d . . .
C1 C 0.61374(8) 0.7300(2) 0.68687(11) 0.0378(5) Uani 1 1 d . . .
C2 C 0.60248(8) 0.8498(2) 0.73684(13) 0.0414(5) Uani 1 1 d . . .
C3 C 0.63876(9) 0.9776(3) 0.75395(15) 0.0532(6) Uani 1 1 d . . .
H3 H 0.6310 1.0585 0.7853 0.064 Uiso 1 1 calc R . .
C4 C 0.68381(9) 0.9825(3) 0.72540(15) 0.0586(7) Uani 1 1 d . . .
H4 H 0.7058 1.0683 0.7360 0.070 Uiso 1 1 calc R . .
C5 C 0.69869(9) 0.8608(3) 0.67964(13) 0.0498(6) Uani 1 1 d . . .
C6 C 0.74803(10) 0.8661(3) 0.65410(15) 0.0642(7) Uani 1 1 d . . .
H6 H 0.7705 0.9507 0.6674 0.077 Uiso 1 1 calc R . .
C7 C 0.76273(10) 0.7499(3) 0.61073(16) 0.0682(8) Uani 1 1 d . . .
H7 H 0.7949 0.7553 0.5938 0.082 Uiso 1 1 calc R . .
C8 C 0.72970(10) 0.6231(3) 0.59171(15) 0.0633(7) Uani 1 1 d . . .
H8 H 0.7400 0.5430 0.5623 0.076 Uiso 1 1 calc R . .
C9 C 0.68171(9) 0.6140(3) 0.61577(13) 0.0519(6) Uani 1 1 d . . .
H9 H 0.6602 0.5275 0.6023 0.062 Uiso 1 1 calc R . .
C10 C 0.66448(8) 0.7323(3) 0.66010(11) 0.0420(5) Uani 1 1 d . . .
C11 C 0.57713(8) 0.6063(2) 0.66056(12) 0.0388(5) Uani 1 1 d . . .
H11 H 0.5887 0.5306 0.6297 0.047 Uiso 1 1 calc R . .
C12 C 0.50287(8) 0.4450(2) 0.64693(11) 0.0360(5) Uani 1 1 d . . .
C13 C 0.44716(8) 0.4421(2) 0.60183(12) 0.0392(5) Uani 1 1 d . . .
C14 C 0.42266(10) 0.3008(3) 0.58130(14) 0.0527(6) Uani 1 1 d . . .
H14 H 0.3859 0.2962 0.5509 0.063 Uiso 1 1 calc R . .
C15 C 0.45114(11) 0.1682(3) 0.60458(15) 0.0580(6) Uani 1 1 d . . .
H15 H 0.4336 0.0756 0.5904 0.070 Uiso 1 1 calc R . .
C16 C 0.50523(11) 0.1729(3) 0.64866(15) 0.0555(6) Uani 1 1 d . . .
H16 H 0.5247 0.0836 0.6643 0.067 Uiso 1 1 calc R . .
C17 C 0.53080(9) 0.3108(2) 0.66990(13) 0.0464(5) Uani 1 1 d . . .
H17 H 0.5676 0.3133 0.7003 0.056 Uiso 1 1 calc R . .
C18 C 0.41425(8) 0.5810(2) 0.57349(12) 0.0415(5) Uani 1 1 d . . .
C19 C 0.36392(9) 0.5987(3) 0.59201(14) 0.0535(6) Uani 1 1 d . . .
H19 H 0.3529 0.5271 0.6258 0.064 Uiso 1 1 calc R . .
C20 C 0.33030(11) 0.7206(3) 0.56107(18) 0.0698(7) Uani 1 1 d . . .
H20 H 0.2971 0.7313 0.5743 0.084 Uiso 1 1 calc R . .
C21 C 0.34623(12) 0.8254(3) 0.51073(17) 0.0718(8) Uani 1 1 d . . .
H21 H 0.3235 0.9071 0.4893 0.086 Uiso 1 1 calc R . .
C22 C 0.39562(12) 0.8109(3) 0.49151(15) 0.0646(7) Uani 1 1 d . . .
H22 H 0.4060 0.8823 0.4568 0.078 Uiso 1 1 calc R . .
C23 C 0.42975(9) 0.6911(3) 0.52343(12) 0.0481(6) Uani 1 1 d . . .
H23 H 0.4635 0.6837 0.5114 0.058 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 102.48(9) 2_656 . ?
O1 Co1 N1 92.95(6) 2_656 2_656 ?
O1 Co1 N1 134.23(6) . 2_656 ?
O1 Co1 N1 134.23(6) 2_656 . ?
O1 Co1 N1 92.95(6) . . ?
N1 Co1 N1 106.53(9) 2_656 . ?
C2 O1 Co1 128.77(13) . . ?
C11 N1 C12 116.08(16) . . ?
C11 N1 Co1 122.91(13) . . ?
C12 N1 Co1 119.86(12) . . ?
C2 C1 C11 122.14(18) . . ?
C2 C1 C10 119.45(18) . . ?
C11 C1 C10 118.40(18) . . ?
O1 C2 C1 124.85(19) . . ?
O1 C2 C3 116.3(2) . . ?
C1 C2 C3 118.86(19) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C10 C5 C4 119.6(2) . . ?
C10 C5 C6 119.8(2) . . ?
C4 C5 C6 120.6(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 117.11(19) . . ?
C9 C10 C1 124.20(19) . . ?
C5 C10 C1 118.7(2) . . ?
N1 C11 C1 127.89(19) . . ?
N1 C11 H11 116.1 . . ?
C1 C11 H11 116.1 . . ?
C17 C12 C13 119.72(19) . . ?
C17 C12 N1 120.32(18) . . ?
C13 C12 N1 119.77(18) . . ?
C14 C13 C12 117.5(2) . . ?
C14 C13 C18 119.28(19) . . ?
C12 C13 C18 123.25(18) . . ?
C15 C14 C13 122.0(2) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C23 C18 C19 117.9(2) . . ?
C23 C18 C13 122.31(19) . . ?
C19 C18 C13 119.66(19) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9055(14) 2_656 ?
Co1 O1 1.9055(14) . ?
Co1 N1 1.9893(16) 2_656 ?
Co1 N1 1.9893(15) . ?
O1 C2 1.299(2) . ?
N1 C11 1.313(2) . ?
N1 C12 1.427(2) . ?
C1 C2 1.411(3) . ?
C1 C11 1.423(3) . ?
C1 C10 1.467(3) . ?
C2 C3 1.436(3) . ?
C3 C4 1.347(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.412(3) . ?
C5 C6 1.423(3) . ?
C6 C7 1.355(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(3) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.380(3) . ?
C12 C13 1.405(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.486(3) . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.392(3) . ?
C18 C19 1.399(3) . ?
C19 C20 1.381(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
