#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203019.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_7203019
loop_
_publ_author_name
'Almesåker, Ann'
'Bourne, Susan A.'
'Ramon, Gaëlle'
'Scott, Janet L.'
'Strauss, Christopher R.'
_publ_section_title
;
 Coordination chemistry of N,N,4-tris(pyridin-2-ylmethyl)aniline: a
 novel flexible, multimodal ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              997
_journal_paper_doi               10.1039/b708465j
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '[Co(tpma)(NO3)2]'
_chemical_formula_sum            'C24 H22 Co N6 O6'
_chemical_formula_weight         549.41
_chemical_melting_point          ?
_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                101.0790(10)
_cell_angle_beta                 96.1500(10)
_cell_angle_gamma                110.0150(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3562(2)
_cell_length_b                   10.2179(2)
_cell_length_c                   13.8837(4)
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.3
_cell_volume                     1202.18(5)
_computing_cell_refinement       'Collect (Nonius (2000)'
_computing_data_collection       'Collect (Nonius (2000)'
_computing_data_reduction        'Collect (Nonius (2000)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23407
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plates
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0377
_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)+(0.0368P)²+0.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                4121
_reflns_number_total             5910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708465j.txt
_cod_data_source_block           c:\gaelle~1\articl~2\struct~2\(4)-co~1\ann2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203019
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.34935(3) 0.26590(2) 0.271611(19) 0.01950(9) Uani 1 1 d . . .
O1A O 0.35262(15) 0.40596(13) 0.40353(10) 0.0257(3) Uani 1 1 d . . .
N1B N 0.24466(19) 0.42933(16) 0.14937(13) 0.0261(4) Uani 1 1 d . . .
O1B O 0.25035(16) 0.30419(13) 0.14401(10) 0.0280(3) Uani 1 1 d . . .
N2 N 0.25766(17) 0.04887(15) 0.20086(11) 0.0196(3) Uani 1 1 d . . .
O2A O 0.13069(15) 0.24548(13) 0.33006(10) 0.0276(3) Uani 1 1 d . . .
N1A N 0.20706(19) 0.35205(17) 0.40260(12) 0.0272(4) Uani 1 1 d . . .
O3A O 0.14743(18) 0.40004(17) 0.46776(11) 0.0417(4) Uani 1 1 d . . .
O3B O 0.1880(2) 0.45337(15) 0.07374(11) 0.0447(4) Uani 1 1 d . . .
N3 N 0.57694(17) 0.35202(15) 0.25368(11) 0.0214(4) Uani 1 1 d . . .
C5 C 0.1880(2) -0.00384(19) 0.52668(14) 0.0235(4) Uani 1 1 d . . .
H5 H 0.1056 -0.0929 0.5199 0.028 Uiso 1 1 calc R . .
C20 C 0.2183(2) 0.0939(2) 0.78976(14) 0.0240(4) Uani 1 1 d . . .
C12 C 0.1289(2) -0.01007(19) 0.12972(14) 0.0223(4) Uani 1 1 d . . .
H12 H 0.0803 0.0509 0.1100 0.027 Uiso 1 1 calc R . .
C6 C 0.2743(2) 0.0139(2) 0.45145(14) 0.0241(4) Uani 1 1 d . . .
H6 H 0.2503 -0.0632 0.3942 0.029 Uiso 1 1 calc R . .
N1 N 0.47442(17) 0.16870(16) 0.37556(12) 0.0221(4) Uani 1 1 d . . .
C14 C 0.6867(2) 0.34105(19) 0.31903(14) 0.0225(4) Uani 1 1 d . . .
C4 C 0.2199(2) 0.10609(19) 0.61154(14) 0.0227(4) Uani 1 1 d . . .
C1 C 0.3956(2) 0.14319(19) 0.45874(14) 0.0213(4) Uani 1 1 d . . .
O2B O 0.2957(2) 0.51907(15) 0.22997(11) 0.0475(5) Uani 1 1 d . . .
C18 C 0.6222(2) 0.41962(19) 0.18118(14) 0.0258(4) Uani 1 1 d . . .
H18 H 0.5454 0.4289 0.1353 0.031 Uiso 1 1 calc R . .
C8 C 0.3268(2) -0.03700(19) 0.22947(14) 0.0216(4) Uani 1 1 d . . .
C21 C 0.2013(2) -0.0314(2) 0.82094(15) 0.0280(5) Uani 1 1 d . . .
H21 H 0.1294 -0.1217 0.7818 0.034 Uiso 1 1 calc R . .
N4 N 0.3205(2) 0.22316(18) 0.84245(13) 0.0335(4) Uani 1 1 d . . .
C13 C 0.6338(2) 0.2779(2) 0.40427(16) 0.0299(5) Uani 1 1 d . . .
H13B H 0.7054 0.2333 0.4274 0.036 Uiso 1 1 calc R . .
H13A H 0.6378 0.3559 0.4606 0.036 Uiso 1 1 calc R . .
C15 C 0.8412(2) 0.3940(2) 0.31274(15) 0.0270(5) Uani 1 1 d . . .
H15 H 0.9164 0.3839 0.3594 0.032 Uiso 1 1 calc R . .
C2 C 0.4308(2) 0.2513(2) 0.54588(15) 0.0269(5) Uani 1 1 d . . .
H2 H 0.5159 0.3391 0.5544 0.032 Uiso 1 1 calc R . .
C11 C 0.0642(2) -0.1547(2) 0.08420(15) 0.0263(4) Uani 1 1 d . . .
H11 H -0.0277 -0.1933 0.0348 0.032 Uiso 1 1 calc R . .
C9 C 0.2692(2) -0.1833(2) 0.18578(16) 0.0288(5) Uani 1 1 d . . .
H9 H 0.3201 -0.2424 0.2060 0.035 Uiso 1 1 calc R . .
C19 C 0.1248(2) 0.0906(2) 0.69341(15) 0.0269(4) Uani 1 1 d . . .
H19A H 0.0854 0.1697 0.7048 0.032 Uiso 1 1 calc R . .
H19B H 0.0345 -0.0013 0.6716 0.032 Uiso 1 1 calc R . .
C7 C 0.4717(2) 0.0358(2) 0.30784(15) 0.0251(4) Uani 1 1 d . . .
H7B H 0.4810 -0.0320 0.3481 0.030 Uiso 1 1 calc R . .
H7A H 0.5624 0.0604 0.2746 0.030 Uiso 1 1 calc R . .
C10 C 0.1373(3) -0.2421(2) 0.11266(16) 0.0307(5) Uani 1 1 d . . .
H10 H 0.0968 -0.3421 0.0820 0.037 Uiso 1 1 calc R . .
C3 C 0.3439(2) 0.2327(2) 0.61986(15) 0.0279(5) Uani 1 1 d . . .
H3 H 0.3696 0.3087 0.6780 0.033 Uiso 1 1 calc R . .
C23 C 0.3955(3) 0.1103(3) 0.96424(16) 0.0391(6) Uani 1 1 d . . .
H23 H 0.4586 0.1199 1.0255 0.047 Uiso 1 1 calc R . .
C17 C 0.7738(2) 0.4754(2) 0.17100(16) 0.0321(5) Uani 1 1 d . . .
H17 H 0.8015 0.5224 0.1192 0.038 Uiso 1 1 calc R . .
C16 C 0.8856(2) 0.4619(2) 0.23765(16) 0.0317(5) Uani 1 1 d . . .
H16 H 0.9915 0.4987 0.2320 0.038 Uiso 1 1 calc R . .
C22 C 0.2911(2) -0.0223(2) 0.91005(16) 0.0352(5) Uani 1 1 d . . .
H22 H 0.2809 -0.1061 0.9333 0.042 Uiso 1 1 calc R . .
C24 C 0.4060(3) 0.2287(3) 0.92730(16) 0.0406(6) Uani 1 1 d . . .
H24 H 0.4786 0.3198 0.9647 0.049 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'
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
_geom_angle_publ_flag
N3 Co1 N2 109.00(6) . . ?
N3 Co1 O1B 96.62(6) . . ?
N2 Co1 O1B 88.17(5) . . ?
N3 Co1 O1A 101.24(6) . . ?
N2 Co1 O1A 140.40(6) . . ?
O1B Co1 O1A 113.48(5) . . ?
N3 Co1 O2A 160.14(5) . . ?
N2 Co1 O2A 90.34(5) . . ?
O1B Co1 O2A 88.23(5) . . ?
O1A Co1 O2A 59.41(5) . . ?
N3 Co1 N1 77.54(6) . . ?
N2 Co1 N1 77.31(6) . . ?
O1B Co1 N1 161.35(5) . . ?
O1A Co1 N1 85.12(5) . . ?
O2A Co1 N1 103.30(5) . . ?
N1A O1A Co1 96.10(10) . . ?
O3B N1B O2B 123.15(16) . . ?
O3B N1B O1B 118.45(15) . . ?
O2B N1B O1B 118.40(16) . . ?
N1B O1B Co1 118.08(11) . . ?
C12 N2 C8 118.80(15) . . ?
C12 N2 Co1 122.43(12) . . ?
C8 N2 Co1 118.73(12) . . ?
N1A O2A Co1 89.41(10) . . ?
O3A N1A O2A 122.92(17) . . ?
O3A N1A O1A 122.01(16) . . ?
O2A N1A O1A 115.07(15) . . ?
C14 N3 C18 118.07(16) . . ?
C14 N3 Co1 117.75(12) . . ?
C18 N3 Co1 124.18(13) . . ?
C4 C5 C6 121.23(17) . . ?
N4 C20 C21 122.16(19) . . ?
N4 C20 C19 116.50(17) . . ?
C21 C20 C19 121.33(17) . . ?
N2 C12 C11 123.03(17) . . ?
C5 C6 C1 120.92(18) . . ?
C1 N1 C13 114.62(15) . . ?
C1 N1 C7 113.89(14) . . ?
C13 N1 C7 110.47(15) . . ?
C1 N1 Co1 110.39(11) . . ?
C13 N1 Co1 102.69(11) . . ?
C7 N1 Co1 103.63(11) . . ?
N3 C14 C15 122.03(18) . . ?
N3 C14 C13 116.46(16) . . ?
C15 C14 C13 121.35(17) . . ?
C3 C4 C5 117.57(18) . . ?
C3 C4 C19 120.23(17) . . ?
C5 C4 C19 122.20(16) . . ?
C6 C1 C2 117.53(18) . . ?
C6 C1 N1 121.24(17) . . ?
C2 C1 N1 121.05(16) . . ?
N3 C18 C17 122.92(19) . . ?
N2 C8 C9 121.23(18) . . ?
N2 C8 C7 116.15(15) . . ?
C9 C8 C7 122.58(17) . . ?
C22 C21 C20 118.94(19) . . ?
C24 N4 C20 117.69(19) . . ?
N1 C13 C14 112.18(16) . . ?
C14 C15 C16 119.22(19) . . ?
C3 C2 C1 120.98(18) . . ?
C12 C11 C10 117.91(19) . . ?
C10 C9 C8 119.28(18) . . ?
C20 C19 C4 111.83(16) . . ?
N1 C7 C8 113.05(14) . . ?
C9 C10 C11 119.72(17) . . ?
C2 C3 C4 121.69(19) . . ?
C22 C23 C24 118.4(2) . . ?
C18 C17 C16 118.62(19) . . ?
C17 C16 C15 119.14(19) . . ?
C23 C22 C21 118.9(2) . . ?
N4 C24 C23 124.0(2) . . ?
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 2.0702(15) . ?
Co1 N2 2.0734(14) . ?
Co1 O1B 2.0765(13) . ?
Co1 O1A 2.0867(13) . ?
Co1 O2A 2.2396(13) . ?
Co1 N1 2.3288(15) . ?
O1A N1A 1.280(2) . ?
N1B O3B 1.230(2) . ?
N1B O2B 1.230(2) . ?
N1B O1B 1.2862(19) . ?
N2 C12 1.345(2) . ?
N2 C8 1.347(2) . ?
O2A N1A 1.266(2) . ?
N1A O3A 1.223(2) . ?
N3 C14 1.345(2) . ?
N3 C18 1.352(2) . ?
C5 C4 1.388(3) . ?
C5 C6 1.389(3) . ?
C20 N4 1.344(2) . ?
C20 C21 1.394(3) . ?
C20 C19 1.506(3) . ?
C12 C11 1.377(3) . ?
C6 C1 1.393(2) . ?
N1 C1 1.453(2) . ?
N1 C13 1.480(2) . ?
N1 C7 1.486(2) . ?
C14 C15 1.379(3) . ?
C14 C13 1.504(3) . ?
C4 C3 1.385(3) . ?
C4 C19 1.516(3) . ?
C1 C2 1.394(3) . ?
C18 C17 1.370(3) . ?
C8 C9 1.387(3) . ?
C8 C7 1.502(3) . ?
C21 C22 1.387(3) . ?
N4 C24 1.331(3) . ?
C15 C16 1.384(3) . ?
C2 C3 1.379(3) . ?
C11 C10 1.385(3) . ?
C9 C10 1.380(3) . ?
C23 C22 1.379(3) . ?
C23 C24 1.381(3) . ?
C17 C16 1.382(3) . ?
