#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214138.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_7214138
loop_
_publ_author_name
'Wang, Jin-Hua'
'Tang, Gui-Mei'
'Wang, Yong-Tao'
'Qin, Ting-Xiao'
'Ng, Seik Weng'
_publ_section_title
;
 Metal-directed assembly of coordination polymers with the versatile
 ligand 2-(1H-benzotriazol-1-yl) acetic acid: from discrete structures to
 two-dimensional networks
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2660
_journal_paper_doi               10.1039/c3ce42099j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Co (H2 O)4 (C8 H6 N3 O2)2, 6H2 O'
_chemical_formula_sum            'C16 H32 Co N6 O14'
_chemical_formula_weight         591.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.789(1)
_cell_angle_beta                 96.883(1)
_cell_angle_gamma                96.573(1)
_cell_formula_units_Z            1
_cell_length_a                   7.5226(5)
_cell_length_b                   8.9711(6)
_cell_length_c                   9.9836(6)
_cell_measurement_reflns_used    4799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5738
_cell_measurement_theta_min      2.4305
_cell_volume                     624.80(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\ scans'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5373
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             309
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.073(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc =1/[σ²(Fo²)+(0.0644P)²+0.2642P] here P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2745
_reflns_number_total             2802
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3ce42099j.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.5000 0.5000 0.5000 0.01172(15) Uani 1 2 d S
O1 O 0.24150(19) 0.23804(15) -0.29467(13) 0.0195(3) Uani 1 1 d .
O2 O 0.18723(19) 0.39622(16) -0.08430(14) 0.0207(3) Uani 1 1 d .
O1w O 0.75522(17) 0.57365(15) 0.45234(13) 0.0158(3) Uani 1 1 d .
H12 H 0.7962 0.4932 0.4049 0.024 Uiso 1 1 d R
H11 H 0.7431 0.6343 0.4041 0.024 Uiso 1 1 d R
O2w O 0.38480(18) 0.66336(15) 0.42348(13) 0.0183(3) Uani 1 1 d .
H21 H 0.3121 0.6142 0.3469 0.027 Uiso 1 1 d R
H22 H 0.3289 0.7175 0.4849 0.027 Uiso 1 1 d R
O3w O 0.11698(18) 0.51174(16) 0.18758(14) 0.0203(3) Uani 1 1 d .
H31 H 0.1587 0.4755 0.1112 0.030 Uiso 1 1 d R
H32 H 0.0247 0.5510 0.1695 0.030 Uiso 1 1 d R
O4w O -0.04491(19) 0.32726(16) 0.32745(15) 0.0217(3) Uani 1 1 d .
H41 H 0.0316 0.3360 0.3993 0.032 Uiso 1 1 d R
H42 H 0.0069 0.3672 0.2740 0.032 Uiso 1 1 d R
O5w O -0.2481(3) 0.08908(19) 0.4044(2) 0.0399(4) Uani 1 1 d .
H51 H -0.2351 -0.0059 0.3642 0.060 Uiso 1 1 d R
H52 H -0.1819 0.1482 0.3736 0.060 Uiso 1 1 d R
N1 N 0.4360(2) 0.32995(17) 0.28627(15) 0.0145(3) Uani 1 1 d .
N2 N 0.4797(2) 0.37037(17) 0.17695(15) 0.0148(3) Uani 1 1 d .
N3 N 0.4151(2) 0.24628(17) 0.05592(15) 0.0138(3) Uani 1 1 d .
C1 C 0.2733(2) 0.2999(2) -0.16029(18) 0.0143(3) Uani 1 1 d .
C2 C 0.4383(2) 0.2550(2) -0.08432(18) 0.0166(3) Uani 1 1 d .
H2A H 0.4607 0.1524 -0.1446 0.020 Uiso 1 1 calc R
H2B H 0.5442 0.3334 -0.0728 0.020 Uiso 1 1 calc R
C3 C 0.3259(2) 0.1217(2) 0.08524(18) 0.0144(3) Uani 1 1 d .
C4 C 0.2350(2) -0.0309(2) -0.00195(19) 0.0186(4) Uani 1 1 d .
H4 H 0.2259 -0.0666 -0.1013 0.022 Uiso 1 1 calc R
C5 C 0.1602(3) -0.1243(2) 0.0696(2) 0.0213(4) Uani 1 1 d .
H5 H 0.0969 -0.2257 0.0165 0.026 Uiso 1 1 calc R
C6 C 0.1761(3) -0.0713(2) 0.2209(2) 0.0205(4) Uani 1 1 d .
H6 H 0.1236 -0.1390 0.2640 0.025 Uiso 1 1 calc R
C7 C 0.2675(2) 0.0782(2) 0.30673(19) 0.0177(4) Uani 1 1 d .
H7 H 0.2794 0.1121 0.4062 0.021 Uiso 1 1 calc R
C8 C 0.3415(2) 0.1765(2) 0.23517(18) 0.0141(3) 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'
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
O2w Co1 O2w 180.00(6) . 2_666
O2w Co1 O1w 90.97(5) . .
O2w Co1 O1w 89.03(5) 2_666 .
O2w Co1 O1w 89.03(5) . 2_666
O2w Co1 O1w 90.97(5) 2_666 2_666
O1w Co1 O1w 180.00(3) . 2_666
O2w Co1 N1 88.63(5) . .
O2w Co1 N1 91.37(5) 2_666 .
O1w Co1 N1 88.25(5) . .
O1w Co1 N1 91.75(5) 2_666 .
O2w Co1 N1 91.37(5) . 2_666
O2w Co1 N1 88.63(5) 2_666 2_666
O1w Co1 N1 91.75(5) . 2_666
O1w Co1 N1 88.25(5) 2_666 2_666
N1 Co1 N1 180.000(1) . 2_666
Co1 O1w H12 109.5 . .
Co1 O1w H11 109.5 . .
H12 O1w H11 109.5 . .
Co1 O2w H21 109.5 . .
Co1 O2w H22 109.5 . .
H21 O2w H22 109.5 . .
H31 O3w H32 108.4 . .
H41 O4w H42 108.4 . .
H51 O5w H52 108.6 . .
N2 N1 C8 108.99(14) . .
N2 N1 Co1 120.29(11) . .
C8 N1 Co1 130.59(12) . .
N1 N2 N3 108.10(14) . .
N2 N3 C3 111.02(14) . .
N2 N3 C2 121.35(14) . .
C3 N3 C2 127.61(14) . .
O2 C1 O1 126.43(16) . .
O2 C1 C2 117.75(15) . .
O1 C1 C2 115.80(15) . .
N3 C2 C1 113.37(14) . .
N3 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
N3 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N3 C3 C8 104.23(14) . .
N3 C3 C4 133.00(16) . .
C8 C3 C4 122.78(16) . .
C5 C4 C3 115.54(17) . .
C5 C4 H4 122.2 . .
C3 C4 H4 122.2 . .
C4 C5 C6 122.37(17) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C7 C6 C5 122.02(17) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C8 116.35(16) . .
C6 C7 H7 121.8 . .
C8 C7 H7 121.8 . .
N1 C8 C3 107.66(15) . .
N1 C8 C7 131.42(16) . .
C3 C8 C7 120.93(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2w 2.0823(13) .
Co1 O2w 2.0823(13) 2_666
Co1 O1w 2.1167(13) .
Co1 O1w 2.1167(13) 2_666
Co1 N1 2.1450(14) .
Co1 N1 2.1450(14) 2_666
O1 C1 1.256(2) .
O2 C1 1.251(2) .
O1w H12 0.8400 .
O1w H11 0.8400 .
O2w H21 0.8399 .
O2w H22 0.8400 .
O3w H31 0.8401 .
O3w H32 0.8400 .
O4w H41 0.8400 .
O4w H42 0.8400 .
O5w H51 0.8400 .
O5w H52 0.8401 .
N1 N2 1.321(2) .
N1 C8 1.378(2) .
N2 N3 1.3433(19) .
N3 C3 1.368(2) .
N3 C2 1.457(2) .
C1 C2 1.537(2) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.402(2) .
C3 C4 1.405(2) .
C4 C5 1.379(3) .
C4 H4 0.9300 .
C5 C6 1.416(3) .
C5 H5 0.9300 .
C6 C7 1.383(2) .
C6 H6 0.9300 .
C7 C8 1.409(2) .
C7 H7 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1w H11 O1 0.84 1.82 2.654(2) 170 2_665
O1w H12 O4w 0.84 2.03 2.852(2) 165 1_655
O2w H21 O3w 0.84 1.93 2.762(2) 171 .
O2w H22 O5w 0.84 1.94 2.726(2) 155 2_566
O3w H31 O2 0.84 1.90 2.716(2) 164 .
O3w H32 O2 0.84 1.90 2.720(2) 166 2_565
O4w H41 O1w 0.84 1.95 2.743(2) 158 2_666
O4w H42 O3w 0.84 1.94 2.758(2) 165 .
O5w H51 O1 0.84 1.96 2.791(2) 168 2
O5w H52 O4w 0.84 2.02 2.843(2) 168 .
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_1
O2w Co1 N1 N2 49.26(13) .
O2w Co1 N1 N2 -130.74(13) 2_666
O1w Co1 N1 N2 -41.76(13) .
O1w Co1 N1 N2 138.24(13) 2_666
O2w Co1 N1 C8 -126.31(15) .
O2w Co1 N1 C8 53.69(15) 2_666
O1w Co1 N1 C8 142.68(15) .
O1w Co1 N1 C8 -37.32(15) 2_666
C8 N1 N2 N3 0.12(18) .
Co1 N1 N2 N3 -176.32(10) .
N1 N2 N3 C3 0.38(18) .
N1 N2 N3 C2 178.75(14) .
N2 N3 C2 C1 -96.05(18) .
C3 N3 C2 C1 82.0(2) .
O2 C1 C2 N3 35.2(2) .
O1 C1 C2 N3 -146.51(15) .
N2 N3 C3 C8 -0.70(18) .
C2 N3 C3 C8 -178.94(16) .
N2 N3 C3 C4 179.42(18) .
C2 N3 C3 C4 1.2(3) .
N3 C3 C4 C5 -179.76(18) .
C8 C3 C4 C5 0.4(3) .
C3 C4 C5 C6 -1.0(3) .
C4 C5 C6 C7 0.3(3) .
C5 C6 C7 C8 1.1(3) .
N2 N1 C8 C3 -0.55(19) .
Co1 N1 C8 C3 175.40(11) .
N2 N1 C8 C7 179.08(17) .
Co1 N1 C8 C7 -5.0(3) .
N3 C3 C8 N1 0.75(18) .
C4 C3 C8 N1 -179.36(15) .
N3 C3 C8 C7 -178.93(15) .
C4 C3 C8 C7 1.0(3) .
C6 C7 C8 N1 178.77(18) .
C6 C7 C8 C3 -1.6(3) .
