#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/77/2227733.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_2227733
loop_
_publ_author_name
'Esmhosseini, Majid'
'Rezazadeh, Mahdokt'
_publ_section_title
;
 Bis[(2-aminophenyl)methanol-κ²N,O]bis(nitrato-κO)cobalt(II)
;
_journal_coeditor_code           JJ2052
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1126
_journal_paper_doi               10.1107/S1600536810032381
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (N O3)2 (C7 H9 N O)2]'
_chemical_formula_moiety         'C14 H18 Co N4 O8'
_chemical_formula_sum            'C14 H18 Co N4 O8'
_chemical_formula_weight         429.25
_chemical_name_systematic
;
Bis[(2-aminophenyl)methanol-κ²N,O]bis(nitrato-
κO)cobalt(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2n'
_symmetry_space_group_name_H-M   'P n a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2554(6)
_cell_length_b                   10.1685(7)
_cell_length_c                   23.250(2)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.19
_cell_volume                     1715.3(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SHELXTL (Sheldrick, 2008) [Please check and confirm; usually SAINT]'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6514
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+0.8425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2065
_reflns_number_total             2271
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jj2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1715.3(3)
_cod_database_code               2227733
_cod_database_fobs_code          2227733
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2-z
3 -x,1/2-y,1/2+z
4 1/2-x,y,-z
5 -x,-y,-z
6 1/2-x,1/2+y,1/2+z
7 x,1/2+y,1/2-z
8 1/2+x,-y,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O3 -0.06393(16) 0.10499(10) 0.53584(5) 0.0194(2) Uani d . 1 . .
O O4 -0.24657(15) 0.23434(12) 0.58377(5) 0.0213(2) Uani d . 1 . .
O O1 0.18951(16) 0.45350(10) 0.44211(4) 0.0155(2) Uani d . 1 . .
H H1E 0.142(3) 0.524(2) 0.4531(9) 0.029(6) Uiso d . 1 . .
C C2 0.2247(2) 0.32739(15) 0.35482(6) 0.0145(3) Uani d . 1 . .
C C4 0.4195(2) 0.26108(18) 0.27496(6) 0.0230(3) Uani d . 1 . .
H H4 0.4794 0.2816 0.2407 0.028 Uiso calc R 1 . .
N N2 -0.11401(17) 0.21530(11) 0.55146(5) 0.0135(2) Uani d . 1 . .
C C7 0.23941(19) 0.19961(13) 0.37774(7) 0.0143(3) Uani d . 1 . .
O O2 -0.02236(15) 0.31708(9) 0.53328(5) 0.0151(2) Uani d . 1 . .
Co Co1 0.2500 0.30062(2) 0.5000 0.01128(10) Uani d S 1 . .
C C6 0.3427(2) 0.10409(15) 0.34922(6) 0.0179(3) Uani d . 1 . .
H H6 0.3508 0.0195 0.3642 0.022 Uiso calc R 1 . .
C C3 0.3146(2) 0.35577(15) 0.30337(6) 0.0188(3) Uani d . 1 . .
H H3 0.3044 0.4396 0.2877 0.023 Uiso calc R 1 . .
C C5 0.4337(2) 0.13548(16) 0.29835(7) 0.0223(3) Uani d . 1 . .
H H5 0.5044 0.0721 0.2798 0.027 Uiso calc R 1 . .
N N1 0.15712(18) 0.17223(12) 0.43271(5) 0.0140(2) Uani d . 1 . .
H H1C 0.162(3) 0.088(2) 0.4413(9) 0.028(5) Uiso d . 1 . .
H H1D 0.044(4) 0.189(2) 0.4333(10) 0.027(6) Uiso d . 1 . .
C C1 0.1144(2) 0.43142(13) 0.38520(6) 0.0158(3) Uani d . 1 . .
H H1A 0.1181 0.5126 0.3633 0.019 Uiso calc R 1 . .
H H1B -0.0131 0.4036 0.3882 0.019 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 Co1 . . 123.28(8) ?
C1 O1 H1E . . 104.9(15) ?
Co1 O1 H1E . . 121.7(14) ?
C3 C2 C7 . . 118.74(14) ?
C3 C2 C1 . . 120.48(13) ?
C7 C2 C1 . . 120.78(13) ?
C5 C4 C3 . . 119.28(14) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
O3 N2 O4 . . 123.42(12) ?
O3 N2 O2 . . 118.50(12) ?
O4 N2 O2 . . 118.08(12) ?
C6 C7 C2 . . 120.22(14) ?
C6 C7 N1 . . 120.72(13) ?
C2 C7 N1 . . 118.92(13) ?
N2 O2 Co1 . . 122.01(8) ?
O1 Co1 O1 . 4_556 84.64(6) y
O1 Co1 O2 . . 88.90(4) y
O1 Co1 O2 4_556 . 84.43(4) y
O1 Co1 O2 . 4_556 84.43(4) ?
O1 Co1 O2 4_556 4_556 88.90(4) ?
O2 Co1 O2 . 4_556 170.98(5) y
O1 Co1 N1 . 4_556 169.09(5) y
O1 Co1 N1 4_556 4_556 85.27(4) y
O2 Co1 N1 . 4_556 94.26(4) y
O2 Co1 N1 4_556 4_556 91.22(5) ?
O1 Co1 N1 . . 85.27(4) y
O1 Co1 N1 4_556 . 169.09(5) ?
O2 Co1 N1 . . 91.22(5) y
O2 Co1 N1 4_556 . 94.26(4) ?
N1 Co1 N1 4_556 . 105.07(7) y
C5 C6 C7 . . 119.95(14) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C2 C3 C4 . . 121.30(15) ?
C2 C3 H3 . . 119.3 ?
C4 C3 H3 . . 119.3 ?
C6 C5 C4 . . 120.50(14) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C7 N1 Co1 . . 113.56(9) ?
C7 N1 H1C . . 112.0(14) ?
Co1 N1 H1C . . 114.4(14) ?
C7 N1 H1D . . 112.5(16) ?
Co1 N1 H1D . . 100.0(16) ?
H1C N1 H1D . . 103(2) ?
O1 C1 C2 . . 109.76(11) ?
O1 C1 H1A . . 109.7 ?
C2 C1 H1A . . 109.7 ?
O1 C1 H1B . . 109.7 ?
C2 C1 H1B . . 109.7 ?
H1A C1 H1B . . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O3 N2 . 1.2338(15) ?
O4 N2 . 1.2356(16) ?
O1 C1 . 1.4485(17) ?
O1 Co1 . 2.1025(10) ?
O1 H1E . 0.83(2) ?
C2 C3 . 1.393(2) ?
C2 C7 . 1.408(2) ?
C2 C1 . 1.503(2) ?
C4 C5 . 1.392(2) ?
C4 C3 . 1.394(2) ?
C4 H4 . 0.9300 ?
N2 O2 . 1.3008(15) ?
C7 C6 . 1.394(2) ?
C7 N1 . 1.4378(19) ?
O2 Co1 . 2.1288(11) y
Co1 O1 4_556 2.1025(10) y
Co1 O2 4_556 2.1288(11) ?
Co1 N1 4_556 2.1463(12) ?
Co1 N1 . 2.1463(12) y
C6 C5 . 1.392(2) ?
C6 H6 . 0.9300 ?
C3 H3 . 0.9300 ?
C5 H5 . 0.9300 ?
N1 H1C . 0.88(2) ?
N1 H1D . 0.84(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1C O3 5_556 0.88(2) 2.15(2) 2.9897(16) 158(2) yes
N1 H1D O4 4_456 0.84(3) 2.24(3) 3.0689(17) 169(2) yes
O1 H1E O2 5_566 0.84(2) 1.86(2) 2.6908(14) 172(2) yes
C1 H1B O4 4_456 0.9700 2.5400 3.4145(18) 151.00 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 C2 C7 C6 . . . . 0.2(2) ?
C1 C2 C7 C6 . . . . -179.79(13) ?
C3 C2 C7 N1 . . . . 175.93(13) ?
C1 C2 C7 N1 . . . . -4.0(2) ?
O3 N2 O2 Co1 . . . . -18.93(17) ?
O4 N2 O2 Co1 . . . . 160.75(10) ?
C1 O1 Co1 O1 . . . 4_556 -174.89(13) ?
C1 O1 Co1 O2 . . . . -90.38(11) ?
C1 O1 Co1 O2 . . . 4_556 95.70(11) ?
C1 O1 Co1 N1 . . . 4_556 162.6(2) ?
C1 O1 Co1 N1 . . . . 0.94(11) ?
N2 O2 Co1 O1 . . . . 145.62(10) ?
N2 O2 Co1 O1 . . . 4_556 -129.65(10) ?
N2 O2 Co1 N1 . . . 4_556 -44.83(10) ?
N2 O2 Co1 N1 . . . . 60.38(10) ?
C2 C7 C6 C5 . . . . 0.9(2) ?
N1 C7 C6 C5 . . . . -174.82(14) ?
C7 C2 C3 C4 . . . . -0.8(2) ?
C1 C2 C3 C4 . . . . 179.16(14) ?
C5 C4 C3 C2 . . . . 0.4(2) ?
C7 C6 C5 C4 . . . . -1.3(2) ?
C3 C4 C5 C6 . . . . 0.7(2) ?
C6 C7 N1 Co1 . . . . 120.28(12) ?
C2 C7 N1 Co1 . . . . -55.46(15) ?
O1 Co1 N1 C7 . . . . 49.56(10) ?
O1 Co1 N1 C7 4_556 . . . 72.1(3) ?
O2 Co1 N1 C7 . . . . 138.36(10) ?
O2 Co1 N1 C7 4_556 . . . -34.48(10) ?
N1 Co1 N1 C7 4_556 . . . -126.90(11) ?
Co1 O1 C1 C2 . . . . -49.00(15) ?
C3 C2 C1 O1 . . . . -119.95(14) ?
C7 C2 C1 O1 . . . . 60.01(17) ?
