#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:22:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180036 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/30/7033015.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_7033015
loop_
_publ_author_name
'Du, Li-Yun'
'Wang, Hui'
'Liu, Ge'
'Xie, Dong'
'Guo, Fu-Sheng'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Structural diversity of five new bitriazole-based complexes:
 luminescence, sorption, and magnetic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1110
_journal_page_last               1119
_journal_paper_doi               10.1039/c4dt03129f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C16 H14 Co N16 O2'
_chemical_formula_weight         521.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.119(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.288(2)
_cell_length_b                   7.6477(14)
_cell_length_c                   20.840(4)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      3.14
_cell_volume                     1933.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5028
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.8709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0425
_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)+(0.0512P)²+8.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1481
_reflns_number_total             1867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03129f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7033012--7033016.cif.'
_cod_original_cell_volume        1933.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7033015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.7500 0.7500 0.5000 0.0217(2) Uani 1 2 d S
N5 N 0.6988(2) 0.5293(4) 0.55216(15) 0.0248(7) Uani 1 1 d .
N7 N 0.6662(2) 0.5960(4) 0.42391(15) 0.0264(7) Uani 1 1 d .
C4 C 0.6400(3) 0.4151(4) 0.51222(17) 0.0222(8) Uani 1 1 d .
N8 N 0.5582(3) 0.3631(5) 0.33305(18) 0.0504(11) Uani 1 1 d .
N4 N 0.7054(3) 0.4606(4) 0.61389(15) 0.0266(7) Uani 1 1 d .
N6 N 0.6055(2) 0.2762(4) 0.54262(15) 0.0259(7) Uani 1 1 d .
N3 N 0.5879(3) 0.0287(5) 0.64352(17) 0.0423(9) Uani 1 1 d .
N1 N 0.6888(3) 0.1999(4) 0.71836(16) 0.0385(9) Uani 1 1 d .
C1 C 0.6050(4) -0.0522(5) 0.7002(2) 0.0425(11) Uani 1 1 d .
H1 H 0.5780 -0.1625 0.7079 0.051 Uiso 1 1 calc R
C3 C 0.6489(3) 0.3099(5) 0.60546(18) 0.0245(8) Uani 1 1 d .
C2 C 0.6410(3) 0.1830(5) 0.65643(18) 0.0268(8) Uani 1 1 d .
C6 C 0.6559(3) 0.6259(5) 0.3604(2) 0.0331(9) Uani 1 1 d .
H6 H 0.6858 0.7275 0.3459 0.040 Uiso 1 1 calc R
C5 C 0.6227(3) 0.4465(5) 0.44218(18) 0.0254(8) Uani 1 1 d .
N2 N 0.6664(4) 0.0465(5) 0.74468(18) 0.0468(10) Uani 1 1 d .
H2 H 0.6885 0.0163 0.7844 0.056 Uiso 1 1 calc R
C8 C 0.5695(4) 0.3321(6) 0.3963(2) 0.0430(11) Uani 1 1 d .
H8 H 0.5404 0.2293 0.4104 0.052 Uiso 1 1 calc R
C7 C 0.6022(4) 0.5107(6) 0.3158(2) 0.0430(11) Uani 1 1 d .
H7 H 0.5965 0.5371 0.2719 0.052 Uiso 1 1 calc R
O1W O 0.8968(2) 0.6203(4) 0.49312(15) 0.0369(7) Uani 1 1 d .
H1W1 H 0.9511 0.6809 0.5112 0.055 Uiso 1 1 d R
H1W2 H 0.9017 0.6046 0.4533 0.055 Uiso 1 1 d 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'
O O 0.0106 0.0060 '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
O1W Co1 O1W 180.00(17) 7_666 .
O1W Co1 N7 90.41(12) 7_666 7_666
O1W Co1 N7 89.59(12) . 7_666
O1W Co1 N7 89.59(12) 7_666 .
O1W Co1 N7 90.41(12) . .
N7 Co1 N7 180.000(1) 7_666 .
O1W Co1 N5 89.24(12) 7_666 7_666
O1W Co1 N5 90.76(12) . 7_666
N7 Co1 N5 78.16(12) 7_666 7_666
N7 Co1 N5 101.84(12) . 7_666
O1W Co1 N5 90.76(12) 7_666 .
O1W Co1 N5 89.24(12) . .
N7 Co1 N5 101.84(12) 7_666 .
N7 Co1 N5 78.16(12) . .
N5 Co1 N5 180.00(10) 7_666 .
C4 N5 N4 106.1(3) . .
C4 N5 Co1 111.7(2) . .
N4 N5 Co1 142.2(2) . .
C6 N7 C5 116.7(3) . .
C6 N7 Co1 127.6(3) . .
C5 N7 Co1 115.6(2) . .
N5 C4 N6 113.8(3) . .
N5 C4 C5 119.6(3) . .
N6 C4 C5 126.6(3) . .
C8 N8 C7 116.0(4) . .
C3 N4 N5 104.6(3) . .
C4 N6 C3 101.5(3) . .
C1 N3 C2 103.1(3) . .
C2 N1 N2 102.9(3) . .
N3 C1 N2 110.4(4) . .
N3 C1 H1 124.8 . .
N2 C1 H1 124.8 . .
N4 C3 N6 113.9(3) . .
N4 C3 C2 124.8(3) . .
N6 C3 C2 121.1(3) . .
N1 C2 N3 113.6(3) . .
N1 C2 C3 124.8(3) . .
N3 C2 C3 121.5(3) . .
N7 C6 C7 121.6(4) . .
N7 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
N7 C5 C8 120.6(4) . .
N7 C5 C4 115.0(3) . .
C8 C5 C4 124.4(3) . .
C1 N2 N1 109.9(3) . .
C1 N2 H2 125.0 . .
N1 N2 H2 125.0 . .
N8 C8 C5 122.6(4) . .
N8 C8 H8 118.7 . .
C5 C8 H8 118.7 . .
N8 C7 C6 122.5(4) . .
N8 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
Co1 O1W H1W1 109.7 . .
Co1 O1W H1W2 109.3 . .
H1W1 O1W H1W2 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.083(3) 7_666
Co1 O1W 2.083(3) .
Co1 N7 2.108(3) 7_666
Co1 N7 2.108(3) .
Co1 N5 2.155(3) 7_666
Co1 N5 2.155(3) .
N5 C4 1.336(5) .
N5 N4 1.380(4) .
N7 C6 1.329(5) .
N7 C5 1.342(5) .
C4 N6 1.340(5) .
C4 C5 1.461(5) .
N8 C8 1.324(6) .
N8 C7 1.326(6) .
N4 C3 1.342(5) .
N6 C3 1.358(5) .
N3 C1 1.320(5) .
N3 C2 1.355(5) .
N1 C2 1.337(5) .
N1 N2 1.342(5) .
C1 N2 1.333(6) .
C1 H1 0.9300 .
C3 C2 1.453(5) .
C6 C7 1.371(6) .
C6 H6 0.9300 .
C5 C8 1.382(6) .
N2 H2 0.8600 .
C8 H8 0.9300 .
C7 H7 0.9300 .
O1W H1W1 0.8500 .
O1W H1W2 0.8498 .
