#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210678.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_7210678
loop_
_publ_author_name
'Seth, Piya'
'Bauzá, Antonio'
'Frontera, Antonio'
'Massera, Chiara'
'Gamez, Patrick'
'Ghosh, Ashutosh'
_publ_section_title
;
 Analysis of the contribution of the π-acidity of the s-tetrazine ring in
 the crystal packing of coordination polymers
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3031
_journal_paper_doi               10.1039/c3ce00058c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C28 H26 Mn N6 O6'
_chemical_formula_weight         597.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 116.561(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   15.637(5)
_cell_length_b                   5.627(5)
_cell_length_c                   16.468(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1296.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14727
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             618.0
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0329
_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)+(0.0410P)²+0.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                2828
_reflns_number_total             3407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00058c.txt
_cod_data_source_block           agps30_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7210678
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
Mn1 Mn 0.5000 0.0000 0.5000 0.02416(10) Uani 1 2 d S
O1 O 0.44339(8) 0.21531(19) 0.37865(7) 0.0303(2) Uani 1 1 d .
O3 O 0.50376(9) 0.3130(2) 0.58062(9) 0.0392(3) Uani 1 1 d .
N3 N -0.02656(9) -0.1829(2) 0.53798(9) 0.0340(3) Uani 1 1 d .
O2 O 0.42987(11) -0.0436(2) 0.27124(9) 0.0498(3) Uani 1 1 d .
N1 N 0.34805(9) -0.0441(2) 0.48703(9) 0.0304(3) Uani 1 1 d .
N2 N 0.05605(9) -0.1956(2) 0.53429(9) 0.0337(3) Uani 1 1 d .
C7 C 0.35330(12) 0.3327(3) 0.22401(11) 0.0355(3) Uani 1 1 d .
C8 C 0.25863(11) 0.3689(3) 0.22657(10) 0.0320(3) Uani 1 1 d .
C9 C 0.18693(13) 0.1992(3) 0.19058(11) 0.0394(4) Uani 1 1 d .
H9 H 0.1971 0.0639 0.1636 0.047 Uiso 1 1 calc R
C011 C 0.41422(10) 0.1518(3) 0.29582(10) 0.0292(3) Uani 1 1 d .
C2 C 0.17223(10) -0.0266(3) 0.49218(10) 0.0276(3) Uani 1 1 d .
C4 C 0.32142(12) -0.2149(3) 0.52688(12) 0.0395(4) Uani 1 1 d .
H4 H 0.3631 -0.3410 0.5535 0.047 Uiso 1 1 calc R
C6 C 0.19940(11) 0.1511(3) 0.45062(11) 0.0357(4) Uani 1 1 d .
H6 H 0.1593 0.2798 0.4238 0.043 Uiso 1 1 calc R
C3 C 0.23453(12) -0.2141(3) 0.53058(13) 0.0398(4) Uani 1 1 d .
H3 H 0.2184 -0.3379 0.5585 0.048 Uiso 1 1 calc R
C1 C 0.07980(10) -0.0124(3) 0.49662(9) 0.0277(3) Uani 1 1 d .
C10 C 0.10081(13) 0.2271(4) 0.19398(12) 0.0462(4) Uani 1 1 d .
H10 H 0.0535 0.1119 0.1690 0.055 Uiso 1 1 calc R
C13 C 0.24141(13) 0.5691(3) 0.26671(12) 0.0398(4) Uani 1 1 d .
H13 H 0.2881 0.6859 0.2911 0.048 Uiso 1 1 calc R
C11 C 0.08490(13) 0.4254(4) 0.23440(13) 0.0481(4) Uani 1 1 d .
H11 H 0.0272 0.4441 0.2372 0.058 Uiso 1 1 calc R
C5 C 0.28689(11) 0.1346(3) 0.44951(11) 0.0362(4) Uani 1 1 d .
H5 H 0.3042 0.2549 0.4210 0.043 Uiso 1 1 calc R
C12 C 0.15534(14) 0.5959(4) 0.27064(13) 0.0477(4) Uani 1 1 d .
H12 H 0.1449 0.7301 0.2980 0.057 Uiso 1 1 calc R
H35 H 0.3431(13) 0.271(3) 0.1656(13) 0.042(5) Uiso 1 1 d .
H36 H 0.3891(16) 0.486(4) 0.2338(14) 0.049(6) Uiso 1 1 d .
H41 H 0.5267(17) 0.460(4) 0.5899(16) 0.059(7) Uiso 1 1 d .
H40 H 0.5187(19) 0.256(5) 0.6287(18) 0.079(9) Uiso 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'
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
O1 Mn1 O1 180.0 3_656 .
O1 Mn1 O3 90.08(7) 3_656 .
O1 Mn1 O3 89.92(7) . .
O1 Mn1 O3 89.92(7) 3_656 3_656
O1 Mn1 O3 90.08(7) . 3_656
O3 Mn1 O3 180.0 . 3_656
O1 Mn1 N1 90.25(4) 3_656 .
O1 Mn1 N1 89.75(4) . .
O3 Mn1 N1 83.67(5) . .
O3 Mn1 N1 96.33(5) 3_656 .
O1 Mn1 N1 89.75(4) 3_656 3_656
O1 Mn1 N1 90.25(4) . 3_656
O3 Mn1 N1 96.33(5) . 3_656
O3 Mn1 N1 83.67(5) 3_656 3_656
N1 Mn1 N1 180.0 . 3_656
C011 O1 Mn1 129.23(10) . .
N2 N3 C1 117.26(13) . 3_556
C4 N1 C5 117.08(13) . .
C4 N1 Mn1 124.70(10) . .
C5 N1 Mn1 117.28(10) . .
N3 N2 C1 117.32(13) . .
C8 C7 C011 110.31(12) . .
C9 C8 C13 117.96(16) . .
C9 C8 C7 120.61(15) . .
C13 C8 C7 121.42(15) . .
C10 C9 C8 121.37(17) . .
O2 C011 O1 124.75(14) . .
O2 C011 C7 119.10(15) . .
O1 C011 C7 116.12(14) . .
C6 C2 C3 117.97(14) . .
C6 C2 C1 120.55(14) . .
C3 C2 C1 121.47(13) . .
N1 C4 C3 123.19(15) . .
C5 C6 C2 118.98(15) . .
C2 C3 C4 119.11(15) . .
N2 C1 N3 125.41(13) . 3_556
N2 C1 C2 117.42(13) . .
N3 C1 C2 117.17(13) 3_556 .
C11 C10 C9 120.10(17) . .
C12 C13 C8 120.58(17) . .
C10 C11 C12 119.39(17) . .
N1 C5 C6 123.66(14) . .
C11 C12 C13 120.61(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1594(12) 3_656
Mn1 O1 2.1594(12) .
Mn1 O3 2.1906(18) .
Mn1 O3 2.1906(18) 3_656
Mn1 N1 2.3019(14) .
Mn1 N1 2.3019(14) 3_656
O1 C011 1.2807(18) .
N3 N2 1.3220(17) .
N3 C1 1.342(2) 3_556
O2 C011 1.233(2) .
N1 C4 1.331(2) .
N1 C5 1.334(2) .
N2 C1 1.338(2) .
C7 C8 1.513(2) .
C7 C011 1.528(2) .
C8 C9 1.388(2) .
C8 C13 1.392(3) .
C9 C10 1.382(3) .
C2 C6 1.382(2) .
C2 C3 1.382(2) .
C2 C1 1.4817(19) .
C4 C3 1.387(2) .
C6 C5 1.380(2) .
C1 N3 1.342(2) 3_556
C10 C11 1.378(3) .
C13 C12 1.384(3) .
C11 C12 1.379(3) .
