#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:53:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180361 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203017.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_7203017
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         '[Mn(tpma)Cl2]'
_chemical_formula_sum            'C24 H22 Cl2 Mn N4'
_chemical_formula_weight         492.30
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7284(2)
_cell_length_b                   17.3023(3)
_cell_length_c                   15.7446(4)
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_volume                     2323.76(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22207
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.782
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0396
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                3746
_reflns_number_total             5541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708465j.txt
_cod_data_source_block           c:\gaelle~1\articl~2\struct~2\(2)-mn~1\ann1
_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_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_cell_volume        2323.75(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203017
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.07989(4) 0.06286(2) 0.79873(2) 0.01667(12) Uani 1 1 d . . .
Cl1 Cl 0.02492(6) 0.09592(3) 0.93505(4) 0.02080(15) Uani 1 1 d . . .
Cl2 Cl 0.10890(7) 0.16577(4) 0.70474(4) 0.02771(17) Uani 1 1 d . . .
C2 C 0.1283(3) -0.06764(13) 0.65079(15) 0.0186(5) Uani 1 1 d . . .
H2 H 0.1105 -0.0135 0.6504 0.022 Uiso 1 1 calc R . .
C11 C 0.6069(3) 0.06082(15) 0.87504(16) 0.0251(5) Uani 1 1 d . . .
H11 H 0.6894 0.0962 0.8732 0.030 Uiso 1 1 calc R . .
N2 N 0.3327(2) 0.03178(11) 0.83943(12) 0.0185(4) Uani 1 1 d . . .
C10 C 0.6384(3) -0.01031(15) 0.91504(15) 0.0233(5) Uani 1 1 d . . .
H10 H 0.7426 -0.0243 0.9420 0.028 Uiso 1 1 calc R . .
C4 C 0.1794(3) -0.18362(14) 0.57497(15) 0.0201(5) Uani 1 1 d . . .
N3 N -0.1554(2) 0.01612(12) 0.73331(13) 0.0220(4) Uani 1 1 d . . .
C9 C 0.5154(3) -0.06060(14) 0.91509(15) 0.0213(5) Uani 1 1 d . . .
H9 H 0.5344 -0.1104 0.9406 0.026 Uiso 1 1 calc R . .
C8 C 0.3644(3) -0.03773(13) 0.87763(14) 0.0174(5) Uani 1 1 d . . .
C12 C 0.4533(3) 0.07963(14) 0.83774(16) 0.0219(5) Uani 1 1 d . . .
H12 H 0.4323 0.1283 0.8098 0.026 Uiso 1 1 calc R . .
C7 C 0.2233(3) -0.08750(14) 0.88083(15) 0.0191(5) Uani 1 1 d . . .
H7A H 0.2534 -0.1427 0.8823 0.023 Uiso 1 1 calc R . .
H7B H 0.1850 -0.0759 0.9343 0.023 Uiso 1 1 calc R . .
N1 N 0.0972(2) -0.07246(11) 0.80356(11) 0.0168(4) Uani 1 1 d . . .
C13 C -0.0580(3) -0.09719(14) 0.81849(16) 0.0218(5) Uani 1 1 d . . .
H13B H -0.0672 -0.0835 0.8782 0.026 Uiso 1 1 calc R . .
H13A H -0.0693 -0.1539 0.8117 0.026 Uiso 1 1 calc R . .
N4 N 0.4115(2) -0.22007(13) 0.40943(14) 0.0282(5) Uani 1 1 d . . .
C18 C -0.2668(3) 0.05585(16) 0.67862(17) 0.0287(6) Uani 1 1 d . . .
H18 H -0.2462 0.1077 0.6646 0.034 Uiso 1 1 calc R . .
C1 C 0.1291(2) -0.11000(13) 0.72535(14) 0.0172(5) Uani 1 1 d . . .
C14 C -0.1849(3) -0.05694(14) 0.75308(16) 0.0220(5) Uani 1 1 d . . .
C3 C 0.1537(3) -0.10437(14) 0.57622(15) 0.0222(5) Uani 1 1 d . . .
H3 H 0.1534 -0.0748 0.5254 0.027 Uiso 1 1 calc R . .
C20 C 0.3828(3) -0.22680(13) 0.48976(15) 0.0212(5) Uani 1 1 d . . .
C5 C 0.1781(3) -0.22538(15) 0.65039(16) 0.0273(6) Uani 1 1 d . . .
H5 H 0.1943 -0.2797 0.6507 0.033 Uiso 1 1 calc R . .
C19 C 0.2111(3) -0.22381(15) 0.49527(16) 0.0243(5) Uani 1 1 d . . .
H19A H 0.1516 -0.1970 0.4430 0.029 Uiso 1 1 calc R . .
H19B H 0.1708 -0.2774 0.4942 0.029 Uiso 1 1 calc R . .
C21 C 0.5029(3) -0.23815(15) 0.56204(16) 0.0265(6) Uani 1 1 d . . .
H21 H 0.4796 -0.2428 0.6181 0.032 Uiso 1 1 calc R . .
C24 C 0.5618(3) -0.22354(16) 0.40116(19) 0.0332(6) Uani 1 1 d . . .
H24 H 0.5829 -0.2182 0.3447 0.040 Uiso 1 1 calc R . .
C23 C 0.6879(3) -0.23450(16) 0.4708(2) 0.0341(6) Uani 1 1 d . . .
H23 H 0.7923 -0.2363 0.4622 0.041 Uiso 1 1 calc R . .
C15 C -0.3261(3) -0.09339(17) 0.71834(19) 0.0327(6) Uani 1 1 d . . .
H15 H -0.3439 -0.1454 0.7329 0.039 Uiso 1 1 calc R . .
C6 C 0.1537(3) -0.18938(14) 0.72483(16) 0.0252(5) Uani 1 1 d . . .
H6 H 0.1537 -0.2189 0.7757 0.030 Uiso 1 1 calc R . .
C16 C -0.4408(3) -0.05177(19) 0.6618(2) 0.0427(8) Uani 1 1 d . . .
H16 H -0.5386 -0.0751 0.6370 0.051 Uiso 1 1 calc R . .
C17 C -0.4110(3) 0.02336(18) 0.6420(2) 0.0398(8) Uani 1 1 d . . .
H17 H -0.4883 0.0527 0.6038 0.048 Uiso 1 1 calc R . .
C22 C 0.6569(3) -0.24263(16) 0.55242(18) 0.0334(6) Uani 1 1 d . . .
H22 H 0.7396 -0.2512 0.6014 0.040 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
N2 Mn1 N3 143.02(7) . . ?
N2 Mn1 N1 72.35(7) . . ?
N3 Mn1 N1 72.65(7) . . ?
N2 Mn1 Cl2 97.52(5) . . ?
N3 Mn1 Cl2 101.14(6) . . ?
N1 Mn1 Cl2 139.24(5) . . ?
N2 Mn1 Cl1 100.15(5) . . ?
N3 Mn1 Cl1 99.30(6) . . ?
N1 Mn1 Cl1 103.65(5) . . ?
Cl2 Mn1 Cl1 117.07(3) . . ?
C1 C2 C3 120.0(2) . . ?
C10 C11 C12 118.9(2) . . ?
C12 N2 C8 118.1(2) . . ?
C12 N2 Mn1 125.28(16) . . ?
C8 N2 Mn1 116.15(15) . . ?
C9 C10 C11 118.8(2) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C19 121.6(2) . . ?
C5 C4 C19 120.4(2) . . ?
C14 N3 C18 118.9(2) . . ?
C14 N3 Mn1 115.83(15) . . ?
C18 N3 Mn1 125.28(17) . . ?
C10 C9 C8 119.3(2) . . ?
N2 C8 C9 122.2(2) . . ?
N2 C8 C7 115.57(19) . . ?
C9 C8 C7 122.2(2) . . ?
N2 C12 C11 122.6(2) . . ?
N1 C7 C8 109.96(18) . . ?
C1 N1 C7 111.80(17) . . ?
C1 N1 C13 110.23(16) . . ?
C7 N1 C13 111.30(17) . . ?
C1 N1 Mn1 115.86(14) . . ?
C7 N1 Mn1 103.51(13) . . ?
C13 N1 Mn1 103.74(13) . . ?
N1 C13 C14 108.68(19) . . ?
C20 N4 C24 117.8(2) . . ?
N3 C18 C17 121.9(3) . . ?
C2 C1 C6 119.4(2) . . ?
C2 C1 N1 120.6(2) . . ?
C6 C1 N1 119.9(2) . . ?
N3 C14 C15 122.4(2) . . ?
N3 C14 C13 116.3(2) . . ?
C15 C14 C13 121.3(2) . . ?
C4 C3 C2 121.1(2) . . ?
N4 C20 C21 121.6(2) . . ?
N4 C20 C19 115.7(2) . . ?
C21 C20 C19 122.7(2) . . ?
C6 C5 C4 121.3(2) . . ?
C4 C19 C20 114.80(19) . . ?
C22 C21 C20 120.0(2) . . ?
N4 C24 C23 123.6(3) . . ?
C22 C23 C24 118.1(2) . . ?
C14 C15 C16 118.3(3) . . ?
C5 C6 C1 120.1(2) . . ?
C17 C16 C15 119.3(3) . . ?
C16 C17 C18 119.2(3) . . ?
C23 C22 C21 118.9(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
Mn1 N2 2.2294(18) . ?
Mn1 N3 2.2441(19) . ?
Mn1 N1 2.3464(19) . ?
Mn1 Cl2 2.3629(7) . ?
Mn1 Cl1 2.3667(7) . ?
C2 C1 1.383(3) . ?
C2 C3 1.394(3) . ?
C11 C10 1.383(4) . ?
C11 C12 1.384(3) . ?
N2 C12 1.344(3) . ?
N2 C8 1.347(3) . ?
C10 C9 1.382(4) . ?
C4 C3 1.390(3) . ?
C4 C5 1.392(4) . ?
C4 C19 1.511(3) . ?
N3 C14 1.340(3) . ?
N3 C18 1.343(3) . ?
C9 C8 1.383(3) . ?
C8 C7 1.512(3) . ?
C7 N1 1.480(3) . ?
N1 C1 1.470(3) . ?
N1 C13 1.487(3) . ?
C13 C14 1.513(3) . ?
N4 C20 1.345(3) . ?
N4 C24 1.347(3) . ?
C18 C17 1.387(4) . ?
C1 C6 1.390(3) . ?
C14 C15 1.389(3) . ?
C20 C21 1.388(3) . ?
C20 C19 1.520(3) . ?
C5 C6 1.383(4) . ?
C21 C22 1.386(4) . ?
C24 C23 1.392(4) . ?
C23 C22 1.376(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.374(5) . ?
