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#$Date: 2016-03-25 14:03:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179877 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/73/7017309.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_7017309
loop_
_publ_author_name
'Singh Pannu, Ajay Pal'
'Kapoor, Pratibha'
'Hundal, Geeta'
'Kapoor, Ramesh'
'Corbella, Montserrat'
'Aliaga-Alcalde, Núria'
'Singh Hundal, Maninder'
_publ_section_title
;
 Magneto-structural studies of two new
 cobalt(ii)-N,N-diisobutylisonicotinamide compounds: [CoLCl(2)](n) and
 [Co(L)(2)(H(2)O)(4)][CoLBr(3)](2)·2H(2)O.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12560
_journal_page_last               12569
_journal_paper_doi               10.1039/c1dt10991j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C14 H22 Cl2 Co N2 O'
_chemical_formula_sum            'C14 H22 Cl2 Co N2 O'
_chemical_formula_weight         364.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 109.658(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3915(4)
_cell_length_b                   7.3850(3)
_cell_length_c                   13.1072(4)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     856.08(6)
_computing_cell_refinement       'CAD4 Express Software (Enraf-Nonius)'
_computing_data_collection       'CAD4 Express Software (Enraf-Nonius)'
_computing_data_reduction        'CAD4 Express Software (Enraf-Nonius)'
_computing_molecular_graphics    ' ORTEP3 for Windows (Farrugia,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Nonius kappa CCD2000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3327
_diffrn_reflns_theta_full        64.76
_diffrn_reflns_theta_max         64.76
_diffrn_reflns_theta_min         3.58
_diffrn_standards_interval_count 100
_exptl_absorpt_coefficient_mu    10.701
_exptl_absorpt_correction_T_max  0.238
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.1513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                1751
_reflns_number_total             1771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10991j.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7017309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C1 C 0.3374(6) -0.2357(8) 0.2380(4) 0.0135(12) Uani 1 1 d .
C2 C 0.3747(6) -0.1336(10) 0.3316(4) 0.0179(12) Uani 1 1 d .
H2 H 0.3514 -0.1759 0.3910 0.021 Uiso 1 1 calc R
C3 C 0.4460(7) 0.0300(8) 0.3373(4) 0.0169(13) Uani 1 1 d .
H3 H 0.4699 0.0972 0.4009 0.020 Uiso 1 1 calc R
C4 C 0.4491(6) -0.0045(9) 0.1624(4) 0.0157(13) Uani 1 1 d .
H4 H 0.4737 0.0399 0.1040 0.019 Uiso 1 1 calc R
C5 C 0.3796(6) -0.1719(8) 0.1527(4) 0.0158(13) Uani 1 1 d .
H5 H 0.3614 -0.2404 0.0901 0.019 Uiso 1 1 calc R
C6 C 0.2576(6) -0.4142(8) 0.2318(4) 0.0131(12) Uani 1 1 d .
C7 C 0.0224(7) -0.2610(8) 0.2265(4) 0.0184(12) Uani 1 1 d .
H7A H 0.0843 -0.1526 0.2440 0.022 Uiso 1 1 calc R
H7B H -0.0319 -0.2699 0.2775 0.022 Uiso 1 1 calc R
C8 C -0.0917(7) -0.2425(9) 0.1121(5) 0.0232(14) Uani 1 1 d .
H8 H -0.1457 -0.3577 0.0920 0.028 Uiso 1 1 calc R
C9 C -0.0153(7) -0.2005(9) 0.0303(4) 0.0268(14) Uani 1 1 d .
H9A H 0.0549 -0.2953 0.0309 0.040 Uiso 1 1 calc R
H9B H 0.0379 -0.0876 0.0485 0.040 Uiso 1 1 calc R
H9C H -0.0900 -0.1918 -0.0406 0.040 Uiso 1 1 calc R
C10 C -0.2067(7) -0.0953(11) 0.1123(5) 0.0369(18) Uani 1 1 d .
H10A H -0.2800 -0.0842 0.0410 0.055 Uiso 1 1 calc R
H10B H -0.1553 0.0181 0.1335 0.055 Uiso 1 1 calc R
H10C H -0.2568 -0.1276 0.1626 0.055 Uiso 1 1 calc R
C11 C 0.0557(6) -0.5951(8) 0.2559(4) 0.0169(13) Uani 1 1 d .
H11A H 0.1164 -0.6927 0.2428 0.020 Uiso 1 1 calc R
H11B H -0.0455 -0.6062 0.2036 0.020 Uiso 1 1 calc R
C12 C 0.0482(6) -0.6146(10) 0.3708(4) 0.0210(12) Uani 1 1 d .
H12 H -0.0236 -0.5251 0.3799 0.025 Uiso 1 1 calc R
C13 C -0.0113(8) -0.8026(10) 0.3811(5) 0.0305(16) Uani 1 1 d .
H13A H -0.0176 -0.8172 0.4523 0.046 Uiso 1 1 calc R
H13B H 0.0561 -0.8920 0.3697 0.046 Uiso 1 1 calc R
H13C H -0.1099 -0.8175 0.3279 0.046 Uiso 1 1 calc R
C14 C 0.2013(7) -0.5808(9) 0.4569(4) 0.0250(15) Uani 1 1 d .
H14A H 0.1923 -0.5921 0.5274 0.038 Uiso 1 1 calc R
H14B H 0.2353 -0.4610 0.4483 0.038 Uiso 1 1 calc R
H14C H 0.2729 -0.6679 0.4492 0.038 Uiso 1 1 calc R
N1 N 0.4827(5) 0.0968(7) 0.2530(3) 0.0145(10) Uani 1 1 d .
N2 N 0.1212(5) -0.4196(6) 0.2393(3) 0.0119(10) Uani 1 1 d .
O1 O 0.3253(4) -0.5578(6) 0.2222(3) 0.0166(8) Uani 1 1 d .
Cl1 Cl 0.66746(16) -0.5394(2) 0.41870(10) 0.0257(4) Uani 1 1 d .
Cl2 Cl 0.62530(15) -0.59178(18) 0.11646(9) 0.0200(4) Uani 1 1 d .
Co1 Co 0.53862(9) -0.63467(12) 0.25286(6) 0.0119(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
C2 C1 C5 118.3(5) . .
C2 C1 C6 119.9(5) . .
C5 C1 C6 121.8(5) . .
C3 C2 C1 120.2(5) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
N1 C3 C2 122.0(5) . .
N1 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
N1 C4 C5 122.7(5) . .
N1 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C4 C5 C1 118.9(5) . .
C4 C5 H5 120.5 . .
C1 C5 H5 120.5 . .
O1 C6 N2 121.1(5) . .
O1 C6 C1 118.8(5) . .
N2 C6 C1 120.1(5) . .
N2 C7 C8 113.0(5) . .
N2 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N2 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C9 C8 C7 111.8(5) . .
C9 C8 C10 111.1(5) . .
C7 C8 C10 108.8(5) . .
C9 C8 H8 108.3 . .
C7 C8 H8 108.3 . .
C10 C8 H8 108.3 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C12 112.6(5) . .
N2 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N2 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C14 C12 C13 111.6(5) . .
C14 C12 C11 111.6(4) . .
C13 C12 C11 108.2(5) . .
C14 C12 H12 108.5 . .
C13 C12 H12 108.5 . .
C11 C12 H12 108.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C4 N1 C3 117.9(5) . .
C4 N1 Co1 121.3(4) . 1_565
C3 N1 Co1 119.2(4) . 1_565
C6 N2 C7 124.1(5) . .
C6 N2 C11 119.9(5) . .
C7 N2 C11 115.9(4) . .
C6 O1 Co1 136.5(4) . .
O1 Co1 N1 92.02(18) . 1_545
O1 Co1 Cl1 106.75(11) . .
N1 Co1 Cl1 111.19(13) 1_545 .
O1 Co1 Cl2 114.41(11) . .
N1 Co1 Cl2 107.56(13) 1_545 .
Cl1 Co1 Cl2 121.11(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.382(8) .
C1 C5 1.388(7) .
C1 C6 1.505(8) .
C2 C3 1.371(9) .
C2 H2 0.9300 .
C3 N1 1.356(7) .
C3 H3 0.9300 .
C4 N1 1.348(7) .
C4 C5 1.383(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 O1 1.264(7) .
C6 N2 1.318(7) .
C7 N2 1.469(7) .
C7 C8 1.528(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.510(8) .
C8 C10 1.533(9) .
C8 H8 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N2 1.482(7) .
C11 C12 1.538(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C14 1.520(8) .
C12 C13 1.520(10) .
C12 H12 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
N1 Co1 2.052(5) 1_565
O1 Co1 1.989(4) .
Cl1 Co1 2.2169(15) .
Cl2 Co1 2.2222(13) .
Co1 N1 2.052(5) 1_545
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
_geom_torsion_site_symmetry_4
C5 C1 C2 C3 2.6(8) .
C6 C1 C2 C3 -179.3(5) .
C1 C2 C3 N1 -0.2(8) .
N1 C4 C5 C1 2.4(8) .
C2 C1 C5 C4 -3.7(8) .
C6 C1 C5 C4 178.3(5) .
C2 C1 C6 O1 -115.0(6) .
C5 C1 C6 O1 63.0(7) .
C2 C1 C6 N2 63.3(7) .
C5 C1 C6 N2 -118.7(6) .
N2 C7 C8 C9 -67.0(7) .
N2 C7 C8 C10 169.9(5) .
N2 C11 C12 C14 -53.4(7) .
N2 C11 C12 C13 -176.6(5) .
C5 C4 N1 C3 0.0(8) .
C5 C4 N1 Co1 -165.4(4) 1_565
C2 C3 N1 C4 -1.1(8) .
C2 C3 N1 Co1 164.6(4) 1_565
O1 C6 N2 C7 -165.8(5) .
C1 C6 N2 C7 15.9(7) .
O1 C6 N2 C11 10.8(7) .
C1 C6 N2 C11 -167.5(4) .
C8 C7 N2 C6 96.3(6) .
C8 C7 N2 C11 -80.5(6) .
C12 C11 N2 C6 108.2(5) .
C12 C11 N2 C7 -74.9(6) .
N2 C6 O1 Co1 -156.4(4) .
C1 C6 O1 Co1 21.9(7) .
C6 O1 Co1 N1 160.2(5) 1_545
C6 O1 Co1 Cl1 47.3(5) .
C6 O1 Co1 Cl2 -89.5(5) .
