#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/50/7035081.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_7035081
loop_
_publ_author_name
'Zhao, Jiong-Peng'
'Zhao, Cui'
'Song, Wei-Chao'
'Wang, Lei'
'Xie, Yabo'
'Li, Jian-Rong'
'Bu, Xian-He'
_publ_section_title
;
 4-Substituent pyridine directed cobalt(ii) azides: solvothermal
 synthesis, structure, and magnetic properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10289
_journal_page_last               10296
_journal_paper_doi               10.1039/c5dt00568j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H22 Co N8'
_chemical_formula_sum            'C24 H22 Co N8'
_chemical_formula_weight         481.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-15 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.870(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.528(2)
_cell_length_b                   8.7391(17)
_cell_length_c                   24.244(5)
_cell_measurement_reflns_used    12244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      3.04
_cell_volume                     2214.6(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC'2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19654
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+0.8278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                3174
_reflns_number_total             5067
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c5dt00568j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7035081--7035083.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7035081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.25108(3) -0.00482(5) 0.004611(13) 0.03243(14) Uani 1 1 d .
N1 N 0.1180(3) 0.1021(3) 0.05220(11) 0.0503(7) Uani 1 1 d .
N2 N 0.0081(3) 0.0930(3) 0.05339(8) 0.0317(6) Uani 1 1 d .
N3 N -0.1012(3) 0.0883(3) 0.05583(10) 0.0478(7) Uani 1 1 d .
N4 N 0.4055(2) 0.0787(3) 0.06290(10) 0.0446(7) Uani 1 1 d .
N5 N 0.5100(2) 0.0936(3) 0.05191(8) 0.0298(5) Uani 1 1 d .
N6 N 0.6142(3) 0.1130(3) 0.04270(11) 0.0459(7) Uani 1 1 d .
N7 N 0.2416(2) -0.2106(3) 0.05136(9) 0.0384(6) Uani 1 1 d .
N8 N 0.2586(2) 0.2000(3) -0.04262(9) 0.0379(6) Uani 1 1 d .
C1 C 0.1318(3) -0.2753(4) 0.05980(13) 0.0501(9) Uani 1 1 d .
H1A H 0.0560 -0.2288 0.0448 0.060 Uiso 1 1 calc R
C2 C 0.1247(3) -0.4074(4) 0.08956(14) 0.0533(9) Uani 1 1 d .
H2A H 0.0451 -0.4490 0.0938 0.064 Uiso 1 1 calc R
C3 C 0.2331(3) -0.4788(4) 0.11301(12) 0.0445(8) Uani 1 1 d .
C4 C 0.3471(3) -0.4109(4) 0.10445(13) 0.0496(9) Uani 1 1 d .
H4A H 0.4240 -0.4542 0.1197 0.060 Uiso 1 1 calc R
C5 C 0.3475(3) -0.2799(4) 0.07364(12) 0.0422(8) Uani 1 1 d .
H5A H 0.4259 -0.2374 0.0680 0.051 Uiso 1 1 calc R
C6 C 0.2290(4) -0.6249(4) 0.14620(14) 0.0567(10) Uani 1 1 d .
H6A H 0.1409 -0.6481 0.1509 0.068 Uiso 1 1 calc R
H6B H 0.2617 -0.7084 0.1256 0.068 Uiso 1 1 calc R
C7 C 0.3060(3) -0.6137(4) 0.20217(12) 0.0432(8) Uani 1 1 d .
C8 C 0.2752(4) -0.5090(4) 0.24064(14) 0.0528(9) Uani 1 1 d .
H8A H 0.2050 -0.4451 0.2321 0.063 Uiso 1 1 calc R
C9 C 0.3469(4) -0.4977(4) 0.29152(14) 0.0596(10) Uani 1 1 d .
H9A H 0.3259 -0.4252 0.3170 0.072 Uiso 1 1 calc R
C10 C 0.4482(4) -0.5920(5) 0.30478(15) 0.0628(11) Uani 1 1 d .
H10A H 0.4962 -0.5845 0.3395 0.075 Uiso 1 1 calc R
C11 C 0.4798(4) -0.6979(5) 0.26737(16) 0.0627(10) Uani 1 1 d .
H11A H 0.5494 -0.7625 0.2764 0.075 Uiso 1 1 calc R
C12 C 0.4086(3) -0.7085(4) 0.21634(14) 0.0522(9) Uani 1 1 d .
H12A H 0.4302 -0.7809 0.1910 0.063 Uiso 1 1 calc R
C13 C 0.2812(4) 0.3370(4) -0.02003(14) 0.0701(12) Uani 1 1 d .
H13A H 0.2931 0.3440 0.0185 0.084 Uiso 1 1 calc R
C14 C 0.2882(4) 0.4686(4) -0.05010(14) 0.0686(12) Uani 1 1 d .
H14A H 0.3043 0.5615 -0.0318 0.082 Uiso 1 1 calc R
C15 C 0.2717(3) 0.4642(3) -0.10648(13) 0.0418(8) Uani 1 1 d .
C16 C 0.2479(3) 0.3238(4) -0.12993(13) 0.0525(9) Uani 1 1 d .
H16A H 0.2351 0.3143 -0.1684 0.063 Uiso 1 1 calc R
C17 C 0.2426(3) 0.1970(4) -0.09734(12) 0.0467(8) Uani 1 1 d .
H17A H 0.2269 0.1031 -0.1148 0.056 Uiso 1 1 calc R
C18 C 0.2842(4) 0.6098(4) -0.13961(14) 0.0593(10) Uani 1 1 d .
H18A H 0.2609 0.6960 -0.1177 0.071 Uiso 1 1 calc R
H18B H 0.3733 0.6225 -0.1453 0.071 Uiso 1 1 calc R
C19 C 0.2043(3) 0.6148(4) -0.19504(13) 0.0441(8) Uani 1 1 d .
C20 C 0.0919(4) 0.6953(4) -0.20124(16) 0.0603(10) Uani 1 1 d .
H20A H 0.0647 0.7448 -0.1708 0.072 Uiso 1 1 calc R
C21 C 0.0198(4) 0.7036(5) -0.2516(2) 0.0757(12) Uani 1 1 d .
H21A H -0.0562 0.7589 -0.2552 0.091 Uiso 1 1 calc R
C22 C 0.0574(5) 0.6317(5) -0.29684(19) 0.0794(14) Uani 1 1 d .
H22A H 0.0068 0.6366 -0.3310 0.095 Uiso 1 1 calc R
C23 C 0.1689(5) 0.5534(5) -0.29163(16) 0.0697(12) Uani 1 1 d .
H23A H 0.1960 0.5055 -0.3224 0.084 Uiso 1 1 calc R
C24 C 0.2423(4) 0.5444(4) -0.24091(15) 0.0549(9) Uani 1 1 d .
H24A H 0.3187 0.4899 -0.2376 0.066 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'
Co Co 0.3494 0.9721 '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'
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
N8 Co1 N1 89.53(10) . .
N8 Co1 N7 179.34(9) . .
N1 Co1 N7 90.36(11) . .
N8 Co1 N6 90.77(10) . 3_655
N1 Co1 N6 179.56(10) . 3_655
N7 Co1 N6 89.34(10) . 3_655
N8 Co1 N3 89.43(10) . 3
N1 Co1 N3 92.38(10) . 3
N7 Co1 N3 89.92(10) . 3
N6 Co1 N3 87.95(10) 3_655 3
N8 Co1 N4 89.68(10) . .
N1 Co1 N4 89.40(10) . .
N7 Co1 N4 90.97(10) . .
N6 Co1 N4 90.27(10) 3_655 .
N3 Co1 N4 178.00(10) 3 .
N2 N1 Co1 134.6(2) . .
N3 N2 N1 177.6(3) . .
N2 N3 Co1 129.0(2) . 3
N5 N4 Co1 123.1(2) . .
N6 N5 N4 177.1(3) . .
N5 N6 Co1 137.7(2) . 3_655
C1 N7 C5 116.7(3) . .
C1 N7 Co1 122.6(2) . .
C5 N7 Co1 120.7(2) . .
C17 N8 C13 115.3(3) . .
C17 N8 Co1 121.1(2) . .
C13 N8 Co1 123.5(2) . .
N7 C1 C2 123.1(3) . .
N7 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C3 C2 C1 120.6(3) . .
C3 C2 H2A 119.7 . .
C1 C2 H2A 119.7 . .
C2 C3 C4 116.2(3) . .
C2 C3 C6 122.1(3) . .
C4 C3 C6 121.7(3) . .
C5 C4 C3 120.2(3) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
N7 C5 C4 123.2(3) . .
N7 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
C7 C6 C3 112.3(3) . .
C7 C6 H6A 109.1 . .
C3 C6 H6A 109.1 . .
C7 C6 H6B 109.1 . .
C3 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
C12 C7 C8 118.4(3) . .
C12 C7 C6 120.8(3) . .
C8 C7 C6 120.8(3) . .
C9 C8 C7 120.7(4) . .
C9 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C10 C9 C8 120.1(3) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
C9 C10 C11 120.2(4) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C10 C11 C12 119.7(4) . .
C10 C11 H11A 120.2 . .
C12 C11 H11A 120.2 . .
C11 C12 C7 121.0(3) . .
C11 C12 H12A 119.5 . .
C7 C12 H12A 119.5 . .
N8 C13 C14 123.9(3) . .
N8 C13 H13A 118.1 . .
C14 C13 H13A 118.1 . .
C15 C14 C13 120.2(3) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C14 C15 C16 116.2(3) . .
C14 C15 C18 120.0(3) . .
C16 C15 C18 123.8(3) . .
C15 C16 C17 120.5(3) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
N8 C17 C16 123.9(3) . .
N8 C17 H17A 118.0 . .
C16 C17 H17A 118.0 . .
C19 C18 C15 115.1(3) . .
C19 C18 H18A 108.5 . .
C15 C18 H18A 108.5 . .
C19 C18 H18B 108.5 . .
C15 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C20 C19 C24 118.2(3) . .
C20 C19 C18 119.9(3) . .
C24 C19 C18 121.9(3) . .
C21 C20 C19 120.5(4) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C22 120.9(4) . .
C20 C21 H21A 119.6 . .
C22 C21 H21A 119.6 . .
C23 C22 C21 119.4(4) . .
C23 C22 H22A 120.3 . .
C21 C22 H22A 120.3 . .
C22 C23 C24 120.1(4) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C19 C24 C23 120.9(4) . .
C19 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N8 2.131(2) .
Co1 N1 2.134(3) .
Co1 N7 2.135(2) .
Co1 N6 2.148(3) 3_655
Co1 N3 2.148(3) 3
Co1 N4 2.150(2) .
N1 N2 1.163(3) .
N2 N3 1.161(3) .
N3 Co1 2.148(3) 3
N4 N5 1.170(3) .
N5 N6 1.157(3) .
N6 Co1 2.148(3) 3_655
N7 C1 1.325(4) .
N7 C5 1.326(4) .
N8 C17 1.317(3) .
N8 C13 1.327(4) .
C1 C2 1.368(4) .
C1 H1A 0.9300 .
C2 C3 1.364(5) .
C2 H2A 0.9300 .
C3 C4 1.376(4) .
C3 C6 1.513(4) .
C4 C5 1.367(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.498(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.372(4) .
C7 C8 1.373(4) .
C8 C9 1.370(5) .
C8 H8A 0.9300 .
C9 C10 1.356(5) .
C9 H9A 0.9300 .
C10 C11 1.365(5) .
C10 H10A 0.9300 .
C11 C12 1.371(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.369(5) .
C13 H13A 0.9300 .
C14 C15 1.358(4) .
C14 H14A 0.9300 .
C15 C16 1.363(4) .
C15 C18 1.519(4) .
C16 C17 1.366(4) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.498(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.370(5) .
C19 C24 1.371(5) .
C20 C21 1.360(5) .
C20 H20A 0.9300 .
C21 C22 1.364(6) .
C21 H21A 0.9300 .
C22 C23 1.351(6) .
C22 H22A 0.9300 .
C23 C24 1.374(5) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
