#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:14:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179052 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301426.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_4301426
loop_
_publ_author_name
'Xiu-Teng Wang'
'Xiao-Hua Wang'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
Diversity of Azido Magnetic Chains Constructed with Flexible Ligand
2,2'-Dipyridylamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1301
_journal_page_last               1308
_journal_paper_doi               10.1021/ic801505a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C10 H9 Co N9'
_chemical_formula_weight         314.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.8856(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4540(2)
_cell_length_b                   7.3571(2)
_cell_length_c                   17.9903(4)
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     1232.72(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17473
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                1729
_reflns_number_total             2178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801505a_si_001_3.cif
_cod_data_source_block           Co
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.62354(3) 0.32937(4) 0.510601(15) 0.02956(12) Uani 1 1 d . . .
N5 N 0.41550(19) 0.0478(3) 0.42746(9) 0.0308(4) Uani 1 1 d . . .
N4 N 0.4856(2) 0.1774(3) 0.42702(11) 0.0468(5) Uani 1 1 d . . .
N1 N 0.77386(18) 0.4315(2) 0.60306(9) 0.0313(4) Uani 1 1 d . . .
N3 N 0.79996(18) 0.2831(2) 0.45515(10) 0.0334(4) Uani 1 1 d . . .
C5 C 0.9096(2) 0.3718(3) 0.61945(12) 0.0330(5) Uani 1 1 d . . .
N6 N 0.3423(2) -0.0814(3) 0.42424(11) 0.0470(5) Uani 1 1 d . . .
N2 N 0.97418(18) 0.2860(3) 0.56635(10) 0.0390(5) Uani 1 1 d . . .
H2A H 1.0575 0.2431 0.5846 0.047 Uiso 1 1 calc R . .
C1 C 0.7225(2) 0.5212(3) 0.65888(12) 0.0391(5) Uani 1 1 d . . .
H1A H 0.6287 0.5645 0.6484 0.047 Uiso 1 1 calc R . .
C6 C 0.9346(2) 0.2534(3) 0.48999(12) 0.0343(5) Uani 1 1 d . . .
C3 C 0.9383(3) 0.4855(3) 0.74579(13) 0.0462(6) Uani 1 1 d . . .
H3A H 0.9931 0.5024 0.7934 0.055 Uiso 1 1 calc R . .
C2 C 0.7989(3) 0.5520(3) 0.72910(12) 0.0436(6) Uani 1 1 d . . .
H2B H 0.7588 0.6159 0.7649 0.052 Uiso 1 1 calc R . .
C4 C 0.9930(2) 0.3952(3) 0.69122(13) 0.0432(6) Uani 1 1 d . . .
H4B H 1.0858 0.3488 0.7015 0.052 Uiso 1 1 calc R . .
C8 C 1.0071(3) 0.1517(3) 0.37651(15) 0.0500(7) Uani 1 1 d . . .
H8A H 1.0756 0.1040 0.3506 0.060 Uiso 1 1 calc R . .
C9 C 0.8702(3) 0.1876(3) 0.33902(14) 0.0503(7) Uani 1 1 d . . .
H9A H 0.8456 0.1681 0.2873 0.060 Uiso 1 1 calc R . .
C10 C 0.7715(2) 0.2524(3) 0.37980(13) 0.0438(6) Uani 1 1 d . . .
H10A H 0.6794 0.2770 0.3543 0.053 Uiso 1 1 calc R . .
C7 C 1.0415(2) 0.1868(3) 0.45192(14) 0.0434(6) Uani 1 1 d . . .
H7A H 1.1342 0.1669 0.4777 0.052 Uiso 1 1 calc R . .
N8 N 0.36522(19) 0.3367(2) 0.58908(10) 0.0347(4) Uani 1 1 d . . .
N7 N 0.43420(19) 0.4212(2) 0.55178(10) 0.0357(4) Uani 1 1 d . . .
N9 N 0.2983(2) 0.2556(3) 0.62543(13) 0.0650(7) 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 0.0033 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'
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
N3 Co1 N4 91.12(8) . . ?
N3 Co1 N1 87.17(7) . . ?
N4 Co1 N1 168.99(7) . . ?
N3 Co1 N6 93.63(7) . 3_656 ?
N4 Co1 N6 87.49(8) . 3_656 ?
N1 Co1 N6 81.77(7) . 3_656 ?
N3 Co1 N7 168.60(7) . . ?
N4 Co1 N7 87.89(8) . . ?
N1 Co1 N7 95.90(7) . . ?
N6 Co1 N7 97.67(7) 3_656 . ?
N3 Co1 N7 92.35(7) . 3_666 ?
N4 Co1 N7 90.54(7) . 3_666 ?
N1 Co1 N7 100.39(7) . 3_666 ?
N6 Co1 N7 173.74(7) 3_656 3_666 ?
N7 Co1 N7 76.30(7) . 3_666 ?
N4 N5 N6 176.7(2) . . ?
N5 N4 Co1 134.96(16) . . ?
C5 N1 C1 116.53(18) . . ?
C5 N1 Co1 122.78(14) . . ?
C1 N1 Co1 118.22(14) . . ?
C6 N3 C10 116.85(18) . . ?
C6 N3 Co1 124.77(14) . . ?
C10 N3 Co1 117.51(14) . . ?
N1 C5 N2 121.40(19) . . ?
N1 C5 C4 121.8(2) . . ?
N2 C5 C4 116.8(2) . . ?
N5 N6 Co1 128.74(15) . 3_656 ?
C6 N2 C5 134.01(19) . . ?
N1 C1 C2 124.5(2) . . ?
N3 C6 N2 120.78(18) . . ?
N3 C6 C7 122.4(2) . . ?
N2 C6 C7 116.8(2) . . ?
C4 C3 C2 118.7(2) . . ?
C1 C2 C3 118.3(2) . . ?
C3 C4 C5 120.1(2) . . ?
C7 C8 C9 119.6(2) . . ?
C10 C9 C8 118.3(2) . . ?
N3 C10 C9 123.9(2) . . ?
C8 C7 C6 118.9(2) . . ?
N9 N8 N7 179.7(3) . . ?
N8 N7 Co1 126.69(15) . . ?
N8 N7 Co1 128.34(14) . 3_666 ?
Co1 N7 Co1 103.70(7) . 3_666 ?
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 N3 2.1128(17) . ?
Co1 N4 2.130(2) . ?
Co1 N1 2.1305(17) . ?
Co1 N6 2.163(2) 3_656 ?
Co1 N7 2.1598(17) . ?
Co1 N7 2.1712(18) 3_666 ?
N5 N4 1.162(2) . ?
N5 N6 1.171(3) . ?
N1 C5 1.341(3) . ?
N1 C1 1.359(3) . ?
N3 C6 1.336(3) . ?
N3 C10 1.355(3) . ?
C5 N2 1.373(3) . ?
C5 C4 1.403(3) . ?
N6 Co1 2.163(2) 3_656 ?
N2 C6 1.381(3) . ?
C1 C2 1.362(3) . ?
C6 C7 1.403(3) . ?
C3 C4 1.359(3) . ?
C3 C2 1.389(3) . ?
C8 C7 1.364(3) . ?
C8 C9 1.378(4) . ?
C9 C10 1.368(3) . ?
N8 N9 1.152(3) . ?
N8 N7 1.188(2) . ?
N7 Co1 2.1712(18) 3_666 ?
