#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208207.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_7208207
loop_
_publ_author_name
'Lu, Zhengliang'
'Gamez, Patrick'
'Kou, Hui-Zhong'
'Fan, Chunhua'
'Zhang, Haitao'
'Sun, Guoxin'
_publ_section_title
;
 Spin canting and metamagnetism in the two azido-bridged 1D complexes
 [Ni(3,5-dmpy)2(N3)2]n and [Co1.5(3,5-dmpy)3(N3)3]n
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              5035
_journal_paper_doi               10.1039/c2ce25174d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C21 H27 Co1.5 N12'
_chemical_formula_weight         535.94
_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                 98.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.559(2)
_cell_length_b                   14.136(3)
_cell_length_c                   16.174(3)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      2.29
_cell_volume                     2616.6(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'SMART APEX CCD'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12549
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0474
_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)+(0.0713P)²+0.8348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3624
_reflns_number_total             4522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25174d.txt
_cod_data_source_block           q2
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2616.5(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C21 H27 Co1.50 N12'
_cod_database_code               7208207
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 1.0000 0.5000 0.5000 0.0334(2) Uani 1 2 d S . .
Co2 Co 0.71767(4) 0.52269(3) 0.51043(3) 0.03795(18) Uani 1 1 d . . .
N1 N 0.7422(3) 0.6448(2) 0.5895(2) 0.0505(8) Uani 1 1 d . . .
N2 N 0.6649(3) 0.4062(2) 0.4269(2) 0.0456(8) Uani 1 1 d . . .
N3 N 0.9599(3) 0.3787(2) 0.4212(2) 0.0474(8) Uani 1 1 d . . .
N4 N 0.8708(2) 0.4534(2) 0.5739(2) 0.0413(7) Uani 1 1 d U . .
N5 N 0.8825(3) 0.4296(3) 0.6439(3) 0.0659(11) Uani 1 1 d U . .
N6 N 0.8949(5) 0.4118(4) 0.7148(4) 0.116(2) Uani 1 1 d U . .
N7 N 0.8474(2) 0.5700(2) 0.4375(2) 0.0423(7) Uani 1 1 d . A .
N8 N 0.8334(3) 0.6025(3) 0.3710(3) 0.0871(15) Uani 1 1 d . . .
N9 N 0.8392(18) 0.6897(15) 0.3430(14) 0.116(6) Uani 0.30 1 d PU A 1
N9A N 0.8149(6) 0.6172(7) 0.2964(5) 0.105(3) Uani 0.70 1 d P A 2
N10 N 0.6117(3) 0.4623(2) 0.5973(2) 0.0499(8) Uani 1 1 d U . .
N11 N 0.5182(3) 0.4307(2) 0.57822(19) 0.0417(7) Uani 1 1 d U . .
N12 N 0.4246(3) 0.3982(2) 0.5611(2) 0.0529(8) Uani 1 1 d U . .
C1 C 0.7602(4) 0.6377(3) 0.6714(3) 0.0645(12) Uani 1 1 d . . .
H1A H 0.7572 0.5779 0.6950 0.077 Uiso 1 1 calc R . .
C2 C 0.7836(5) 0.7149(4) 0.7249(3) 0.0818(14) Uani 1 1 d U . .
C3 C 0.7849(5) 0.8032(4) 0.6869(4) 0.0876(15) Uani 1 1 d U . .
H3A H 0.8000 0.8569 0.7198 0.105 Uiso 1 1 calc R . .
C4 C 0.7647(5) 0.8120(4) 0.6030(4) 0.0828(14) Uani 1 1 d U . .
C5 C 0.7443(4) 0.7308(3) 0.5566(3) 0.0678(13) Uani 1 1 d . . .
H5A H 0.7313 0.7364 0.4988 0.081 Uiso 1 1 calc R . .
C6 C 0.8039(7) 0.7004(6) 0.8184(4) 0.134(3) Uani 1 1 d U . .
H6A H 0.8791 0.7251 0.8411 0.202 Uiso 1 1 d R . .
H6B H 0.8008 0.6341 0.8307 0.202 Uiso 1 1 d R . .
H6C H 0.7442 0.7329 0.8430 0.202 Uiso 1 1 d R . .
C7 C 0.7651(8) 0.9079(4) 0.5605(6) 0.139(3) Uani 1 1 d U . .
H7A H 0.7854 0.9001 0.5054 0.208 Uiso 1 1 calc R . .
H7B H 0.8214 0.9483 0.5924 0.208 Uiso 1 1 calc R . .
H7C H 0.6889 0.9359 0.5570 0.208 Uiso 1 1 calc R . .
C8 C 0.6481(4) 0.3196(3) 0.4547(3) 0.0538(10) Uani 1 1 d . . .
H8A H 0.6745 0.3064 0.5105 0.065 Uiso 1 1 calc R . .
C9 C 0.5936(4) 0.2478(3) 0.4058(3) 0.0661(13) Uani 1 1 d . . .
C10 C 0.5560(4) 0.2691(4) 0.3239(3) 0.0756(15) Uani 1 1 d . . .
H10A H 0.5174 0.2231 0.2892 0.091 Uiso 1 1 calc R . .
C11 C 0.5743(4) 0.3568(4) 0.2920(3) 0.0663(12) Uani 1 1 d U . .
C12 C 0.6290(4) 0.4224(3) 0.3465(3) 0.0572(11) Uani 1 1 d . . .
H12A H 0.6417 0.4823 0.3258 0.069 Uiso 1 1 calc R . .
C13 C 0.5725(6) 0.1530(4) 0.4432(4) 0.113(2) Uani 1 1 d U . .
H13A H 0.5455 0.1619 0.4962 0.170 Uiso 1 1 calc R . .
H13B H 0.6440 0.1175 0.4510 0.170 Uiso 1 1 calc R . .
H13C H 0.5145 0.1191 0.4064 0.170 Uiso 1 1 calc R . .
C14 C 0.5335(7) 0.3826(5) 0.2020(4) 0.122(2) Uani 1 1 d U . .
H14A H 0.5632 0.3373 0.1660 0.182 Uiso 1 1 calc R . .
H14B H 0.5617 0.4445 0.1908 0.182 Uiso 1 1 calc R . .
H14C H 0.4496 0.3823 0.1919 0.182 Uiso 1 1 calc R . .
C15 C 0.9514(4) 0.2931(3) 0.4544(3) 0.0633(12) Uani 1 1 d U . .
H15A H 0.9691 0.2873 0.5121 0.076 Uiso 1 1 calc R . .
C16 C 0.9186(5) 0.2133(3) 0.4095(4) 0.0824(14) Uani 1 1 d U . .
C17 C 0.8954(5) 0.2231(4) 0.3258(4) 0.0908(16) Uani 1 1 d U . .
H17A H 0.8745 0.1700 0.2931 0.109 Uiso 1 1 calc R . .
C18 C 0.9017(5) 0.3096(5) 0.2873(3) 0.0850(15) Uani 1 1 d U . .
C19 C 0.9361(4) 0.3858(3) 0.3393(3) 0.0632(12) Uani 1 1 d . . .
H19A H 0.9427 0.4449 0.3151 0.076 Uiso 1 1 calc R . .
C20 C 0.9061(8) 0.1191(4) 0.4511(6) 0.143(3) Uani 1 1 d U . .
H20A H 0.8499 0.0812 0.4166 0.214 Uiso 1 1 calc R . .
H20B H 0.8804 0.1290 0.5044 0.214 Uiso 1 1 calc R . .
H20C H 0.9802 0.0873 0.4590 0.214 Uiso 1 1 calc R . .
C21 C 0.8752(6) 0.3278(5) 0.1942(4) 0.119(2) Uani 1 1 d U . .
H21A H 0.9286 0.2923 0.1658 0.178 Uiso 1 1 calc R . .
H21B H 0.8838 0.3940 0.1834 0.178 Uiso 1 1 calc R . .
H21C H 0.7966 0.3085 0.1743 0.178 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'
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
N4 Co1 N4 180.00(16) 3_766 .
N4 Co1 N7 100.77(12) 3_766 .
N4 Co1 N7 79.23(12) . .
N4 Co1 N7 79.23(12) 3_766 3_766
N4 Co1 N7 100.77(12) . 3_766
N7 Co1 N7 180.000(1) . 3_766
N4 Co1 N3 88.65(12) 3_766 3_766
N4 Co1 N3 91.35(12) . 3_766
N7 Co1 N3 90.35(11) . 3_766
N7 Co1 N3 89.65(12) 3_766 3_766
N4 Co1 N3 91.35(12) 3_766 .
N4 Co1 N3 88.65(12) . .
N7 Co1 N3 89.65(12) . .
N7 Co1 N3 90.35(11) 3_766 .
N3 Co1 N3 180.00(10) 3_766 .
N7 Co2 N1 91.89(13) . .
N7 Co2 N4 79.17(12) . .
N1 Co2 N4 92.94(12) . .
N7 Co2 N2 92.94(12) . .
N1 Co2 N2 171.13(12) . .
N4 Co2 N2 95.28(12) . .
N7 Co2 N10 169.93(11) . .
N1 Co2 N10 88.29(14) . .
N4 Co2 N10 90.76(12) . .
N2 Co2 N10 88.25(12) . .
N7 Co2 N12 94.71(12) . 3_666
N1 Co2 N12 85.98(13) . 3_666
N4 Co2 N12 173.76(13) . 3_666
N2 Co2 N12 86.21(13) . 3_666
N10 Co2 N12 95.35(13) . 3_666
C1 N1 C5 117.5(4) . .
C1 N1 Co2 121.9(3) . .
C5 N1 Co2 120.5(3) . .
C8 N2 C12 116.8(3) . .
C8 N2 Co2 122.1(3) . .
C12 N2 Co2 120.1(3) . .
C19 N3 C15 117.2(4) . .
C19 N3 Co1 122.2(3) . .
C15 N3 Co1 120.5(3) . .
N5 N4 Co1 129.2(3) . .
N5 N4 Co2 124.6(3) . .
Co1 N4 Co2 100.66(13) . .
N6 N5 N4 175.8(6) . .
N8 N7 Co2 128.1(3) . .
N8 N7 Co1 128.1(3) . .
Co2 N7 Co1 100.93(13) . .
N7 N8 N9A 166.5(8) . .
N7 N8 N9 133.0(13) . .
N9A N8 N9 60.5(10) . .
N11 N10 Co2 124.4(3) . .
N10 N11 N12 178.3(4) . .
N11 N12 Co2 121.7(3) . 3_666
N1 C1 C2 123.7(5) . .
C3 C2 C1 116.1(5) . .
C3 C2 C6 123.6(5) . .
C1 C2 C6 120.3(6) . .
C4 C3 C2 121.0(5) . .
C3 C4 C5 117.7(5) . .
C3 C4 C7 121.6(5) . .
C5 C4 C7 120.7(6) . .
N1 C5 C4 124.0(5) . .
N2 C8 C9 124.0(4) . .
C10 C9 C8 116.8(4) . .
C10 C9 C13 122.5(5) . .
C8 C9 C13 120.7(5) . .
C11 C10 C9 121.2(4) . .
C10 C11 C12 116.8(4) . .
C10 C11 C14 122.5(5) . .
C12 C11 C14 120.7(5) . .
N2 C12 C11 124.4(4) . .
N3 C15 C16 124.4(5) . .
C17 C16 C15 116.7(5) . .
C17 C16 C20 121.4(5) . .
C15 C16 C20 121.9(6) . .
C16 C17 C18 121.9(5) . .
C17 C18 C19 116.3(5) . .
C17 C18 C21 125.7(6) . .
C19 C18 C21 118.1(6) . .
N3 C19 C18 123.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 2.144(3) 3_766
Co1 N4 2.144(3) .
Co1 N7 2.147(3) .
Co1 N7 2.147(3) 3_766
Co1 N3 2.148(3) 3_766
Co1 N3 2.148(3) .
Co2 N7 2.141(3) .
Co2 N1 2.142(3) .
Co2 N4 2.153(3) .
Co2 N2 2.163(3) .
Co2 N10 2.165(3) .
Co2 N12 2.181(3) 3_666
N1 C1 1.317(6) .
N1 C5 1.329(6) .
N2 C8 1.328(5) .
N2 C12 1.328(5) .
N3 C19 1.317(5) .
N3 C15 1.334(5) .
N4 N5 1.170(5) .
N5 N6 1.164(6) .
N7 N8 1.159(5) .
N8 N9A 1.213(8) .
N8 N9 1.32(2) .
N10 N11 1.170(4) .
N11 N12 1.172(4) .
N12 Co2 2.181(3) 3_666
C1 C2 1.394(6) .
C2 C3 1.393(8) .
C2 C6 1.512(9) .
C3 C4 1.350(8) .
C4 C5 1.372(7) .
C4 C7 1.521(8) .
C8 C9 1.382(6) .
C9 C10 1.369(7) .
C9 C13 1.505(7) .
C10 C11 1.371(7) .
C11 C12 1.371(6) .
C11 C14 1.511(7) .
C15 C16 1.366(6) .
C16 C17 1.350(8) .
C16 C20 1.507(8) .
C17 C18 1.378(8) .
C18 C19 1.390(7) .
C18 C21 1.516(8) .
