#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227632.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_2227632
loop_
_publ_author_name
'Akbarzadeh Torbati, Niloufar'
'Rezvani, Ali Reza'
'Safari, Nasser'
'Amani, Vahid'
'Khavasi, Hamid Reza'
_publ_section_title
;
 Dichlorido(2,9-dimethyl-1,10-phenanthroline-κ²N,N')cobalt(II)
;
_journal_coeditor_code           HY2350
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1236
_journal_paper_doi               10.1107/S1600536810035531
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co Cl2 (C14 H12 N2)]'
_chemical_formula_moiety         'C14 H12 Cl2 Co1 N2'
_chemical_formula_sum            'C14 H12 Cl2 Co N2'
_chemical_formula_weight         338.09
_chemical_name_systematic
;
Dichlorido(2,9-dimethyl-1,10-phenanthroline-κ²N,N')cobalt(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2434(12)
_cell_length_b                   7.4410(10)
_cell_length_c                   17.690(3)
_cell_measurement_reflns_used    1670
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.15
_cell_volume                     1480.0(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0440
_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/[σ²(Fo²)+(0.0692P)²+0.4334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                1871
_reflns_number_total             2124
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2350.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H12 Cl2 Co1 N2'
_cod_database_code               2227632
_cod_database_fobs_code          2227632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
C C1 0.5096(3) 0.7500 0.9952(3) 0.0677(12) Uani d S 1 . .
H H1A 0.4953 0.6880 0.9484 0.102 Uiso calc PR 0.50 . .
H H1B 0.5719 0.6904 1.0224 0.102 Uiso calc PR 0.50 . .
H H1C 0.5329 0.8716 0.9849 0.102 Uiso calc PR 0.50 . .
C C2 0.3980(3) 0.7500 1.0417(2) 0.0502(8) Uani d S 1 . .
C C3 0.4022(4) 0.7500 1.1208(3) 0.0670(12) Uani d S 1 . .
H H3 0.4754 0.7500 1.1454 0.080 Uiso calc SR 1 . .
C C4 0.3002(4) 0.7500 1.1619(2) 0.0661(11) Uani d S 1 . .
H H4 0.3038 0.7500 1.2145 0.079 Uiso calc SR 1 . .
C C5 0.1893(3) 0.7500 1.1254(2) 0.0470(7) Uani d S 1 . .
C C6 0.0776(4) 0.7500 1.1635(2) 0.0599(10) Uani d S 1 . .
H H6 0.0763 0.7500 1.2161 0.072 Uiso calc SR 1 . .
C C7 -0.0259(4) 0.7500 1.1254(3) 0.0602(10) Uani d S 1 . .
H H7 -0.0974 0.7500 1.1518 0.072 Uiso calc SR 1 . .
C C8 -0.0270(3) 0.7500 1.0444(2) 0.0486(8) Uani d S 1 . .
C C9 -0.1318(3) 0.7500 1.0008(3) 0.0648(11) Uani d S 1 . .
H H9 -0.2057 0.7500 1.0244 0.078 Uiso calc SR 1 . .
C C10 -0.1246(4) 0.7500 0.9245(3) 0.0687(12) Uani d S 1 . .
H H10 -0.1939 0.7500 0.8959 0.082 Uiso calc SR 1 . .
C C11 -0.0128(4) 0.7500 0.8877(2) 0.0556(9) Uani d S 1 . .
C C12 -0.0018(5) 0.7500 0.8039(3) 0.0775(14) Uani d S 1 . .
H H12A -0.0718 0.8026 0.7821 0.116 Uiso calc PR 0.50 . .
H H12B 0.0067 0.6287 0.7861 0.116 Uiso calc PR 0.50 . .
H H12C 0.0668 0.8187 0.7894 0.116 Uiso calc PR 0.50 . .
C C13 0.0806(3) 0.7500 1.00504(19) 0.0393(6) Uani d S 1 . .
C C14 0.1911(3) 0.7500 1.04563(19) 0.0387(6) Uani d S 1 . .
N N1 0.2938(2) 0.7500 1.00521(16) 0.0392(5) Uani d S 1 . .
N N2 0.0873(2) 0.7500 0.92773(17) 0.0423(6) Uani d S 1 . .
Cl Cl1 0.31373(7) 0.49607(9) 0.83732(5) 0.0645(2) Uani d . 1 . .
Co Co1 0.26015(4) 0.7500 0.89154(3) 0.04234(18) Uani d S 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 120.8(4) ?
N1 C2 C1 . . 117.9(4) ?
C3 C2 C1 . . 121.4(4) ?
C4 C3 C2 . . 120.4(4) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C3 C4 C5 . . 120.2(4) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C4 C5 C14 . . 116.6(3) ?
C4 C5 C6 . . 124.3(4) ?
C14 C5 C6 . . 119.1(3) ?
C7 C6 C5 . . 121.6(4) ?
C7 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
C6 C7 C8 . . 120.6(3) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C13 C8 C9 . . 116.9(4) ?
C13 C8 C7 . . 119.4(3) ?
C9 C8 C7 . . 123.7(4) ?
C10 C9 C8 . . 119.7(4) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 120.9(4) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
N2 C11 C10 . . 120.4(4) ?
N2 C11 C12 . . 117.4(4) ?
C10 C11 C12 . . 122.2(4) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 C8 . . 123.0(3) ?
N2 C13 C14 . . 116.9(3) ?
C8 C13 C14 . . 120.1(3) ?
N1 C14 C5 . . 122.6(3) ?
N1 C14 C13 . . 118.2(3) ?
C5 C14 C13 . . 119.2(3) ?
C2 N1 C14 . . 119.4(3) ?
C2 N1 Co1 . . 129.5(2) ?
C14 N1 Co1 . . 111.1(2) ?
C11 N2 C13 . . 119.1(3) ?
C11 N2 Co1 . . 129.6(3) ?
C13 N2 Co1 . . 111.3(2) ?
N1 Co1 N2 . . 82.44(11) ?
N1 Co1 Cl1 . . 112.17(4) ?
N2 Co1 Cl1 . . 113.31(4) ?
N1 Co1 Cl1 . 8_575 112.17(4) ?
N2 Co1 Cl1 . 8_575 113.34(4) ?
Cl1 Co1 Cl1 . 8_575 118.12(5) ?
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
C1 C2 . 1.500(5) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 N1 . 1.337(4) ?
C2 C3 . 1.401(6) ?
C3 C4 . 1.358(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.405(6) ?
C4 H4 . 0.9300 ?
C5 C14 . 1.411(5) ?
C5 C6 . 1.426(5) ?
C6 C7 . 1.345(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.433(6) ?
C7 H7 . 0.9300 ?
C8 C13 . 1.396(5) ?
C8 C9 . 1.408(5) ?
C9 C10 . 1.352(8) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.416(7) ?
C10 H10 . 0.9300 ?
C11 N2 . 1.330(4) ?
C11 C12 . 1.487(6) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 N2 . 1.370(4) ?
C13 C14 . 1.434(4) ?
C14 N1 . 1.359(4) ?
N1 Co1 . 2.046(3) y
N2 Co1 . 2.046(3) y
Cl1 Co1 . 2.2030(9) y
Co1 Cl1 8_575 2.2030(9) ?
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
N1 C2 C3 C4 . . . . 0.000(3) ?
C1 C2 C3 C4 . . . . 180.000(2) ?
C2 C3 C4 C5 . . . . 0.000(3) ?
C3 C4 C5 C14 . . . . 0.000(2) ?
C3 C4 C5 C6 . . . . 180.000(2) ?
C4 C5 C6 C7 . . . . 180.000(2) ?
C14 C5 C6 C7 . . . . 0.000(3) ?
C5 C6 C7 C8 . . . . 0.000(3) ?
C6 C7 C8 C13 . . . . 0.000(2) ?
C6 C7 C8 C9 . . . . 180.000(2) ?
C13 C8 C9 C10 . . . . 0.000(2) ?
C7 C8 C9 C10 . . . . 180.000(2) ?
C8 C9 C10 C11 . . . . 0.000(2) ?
C9 C10 C11 N2 . . . . 0.000(2) ?
C9 C10 C11 C12 . . . . 180.000(2) ?
C9 C8 C13 N2 . . . . 0.000(2) ?
C7 C8 C13 N2 . . . . 180.000(2) ?
C9 C8 C13 C14 . . . . 180.0000(10) ?
C7 C8 C13 C14 . . . . 0.000(2) ?
C4 C5 C14 N1 . . . . 0.000(2) ?
C6 C5 C14 N1 . . . . 180.000(2) ?
C4 C5 C14 C13 . . . . 180.000(2) ?
C6 C5 C14 C13 . . . . 0.000(2) ?
N2 C13 C14 N1 . . . . 0.000(2) ?
C8 C13 C14 N1 . . . . 180.0000(10) ?
N2 C13 C14 C5 . . . . 180.000(2) ?
C8 C13 C14 C5 . . . . 0.000(2) ?
C3 C2 N1 C14 . . . . 0.000(2) ?
C1 C2 N1 C14 . . . . 180.0000(10) ?
C3 C2 N1 Co1 . . . . 180.0000(10) ?
C1 C2 N1 Co1 . . . . 0.000(2) ?
C5 C14 N1 C2 . . . . 0.000(2) ?
C13 C14 N1 C2 . . . . 180.0000(10) ?
C5 C14 N1 Co1 . . . . 180.0000(10) ?
C13 C14 N1 Co1 . . . . 0.0000(10) ?
C10 C11 N2 C13 . . . . 0.000(2) ?
C12 C11 N2 C13 . . . . 180.000(2) ?
C10 C11 N2 Co1 . . . . 180.0000(10) ?
C12 C11 N2 Co1 . . . . 0.0000(10) ?
C8 C13 N2 C11 . . . . 0.000(2) ?
C14 C13 N2 C11 . . . . 180.0000(10) ?
C8 C13 N2 Co1 . . . . 180.0000(10) ?
C14 C13 N2 Co1 . . . . 0.0000(10) ?
C2 N1 Co1 N2 . . . . 180.0000(10) ?
C14 N1 Co1 N2 . . . . 0.0000(10) ?
C2 N1 Co1 Cl1 . . . . 67.86(4) ?
C14 N1 Co1 Cl1 . . . . -112.14(4) ?
C2 N1 Co1 Cl1 . . . 8_575 -67.82(4) ?
C14 N1 Co1 Cl1 . . . 8_575 112.18(4) ?
C11 N2 Co1 N1 . . . . 180.0000(10) ?
C13 N2 Co1 N1 . . . . 0.0000(10) ?
C11 N2 Co1 Cl1 . . . . -69.07(5) ?
C13 N2 Co1 Cl1 . . . . 110.93(5) ?
C11 N2 Co1 Cl1 . . . 8_575 69.07(5) ?
C13 N2 Co1 Cl1 . . . 8_575 -110.93(5) ?
