#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:36:05 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125490.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_7125490
loop_
_publ_author_name
'Constable, E. C.'
'Housecroft, C. E.'
'Kariuki, B. M.'
'Kelly, N.'
'Smith, C. B.'
_publ_section_title
;
 A polymeric sodium complex of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2134
_journal_page_last               2135
_journal_paper_doi               10.1039/b106728c
_journal_year                    2001
_chemical_formula_sum            'C36 H28 B N6 Na'
_chemical_formula_weight         578.44
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 115.5290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2064(4)
_cell_length_b                   12.4777(3)
_cell_length_c                   15.3058(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2965.27(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker AXS CCD Diffractometer'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5413
_diffrn_reflns_theta_full        70.47
_diffrn_reflns_theta_max         70.47
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.7769
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0479
_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)+(0.0818P)²+0.6302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                2239
_reflns_number_total             2639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106728c.txt
_cod_data_source_block           cs6m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2965.27(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7125490
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
Na1 Na 0.5000 0.52984(7) 0.2500 0.0442(3) Uani 1 2 d S
B1 B 0.5000 0.18528(18) 0.2500 0.0308(5) Uani 1 2 d S
N1 N 0.55651(9) 0.43884(10) 0.07339(9) 0.0397(3) Uani 1 1 d .
N2 N 0.51702(9) 0.51927(10) 0.09391(9) 0.0386(3) Uani 1 1 d .
N3 N 0.42306(10) 0.67176(11) 0.13230(10) 0.0465(4) Uani 1 1 d .
C1 C 0.46150(10) 0.57837(12) 0.01978(11) 0.0359(4) Uani 1 1 d .
C2 C 0.41850(10) 0.66989(12) 0.04232(11) 0.0379(4) Uani 1 1 d .
C3 C 0.37857(12) 0.74922(14) -0.02521(13) 0.0477(4) Uani 1 1 d .
H3 H 0.3761 0.7453 -0.0870 0.057 Uiso 1 1 calc R
C4 C 0.34236(14) 0.83464(14) 0.00156(15) 0.0571(5) Uani 1 1 d .
H4 H 0.3155 0.8897 -0.0420 0.068 Uiso 1 1 calc R
C5 C 0.34633(14) 0.83747(15) 0.09269(16) 0.0569(5) Uani 1 1 d .
H5 H 0.3221 0.8940 0.1119 0.068 Uiso 1 1 calc R
C6 C 0.38694(14) 0.75480(15) 0.15532(14) 0.0551(5) Uani 1 1 d .
H6 H 0.3893 0.7571 0.2171 0.066 Uiso 1 1 calc R
C7 C 0.43708(9) 0.26237(11) 0.16041(10) 0.0308(3) Uani 1 1 d .
C8 C 0.41932(10) 0.24826(13) 0.06343(11) 0.0392(4) Uani 1 1 d .
H8 H 0.4472 0.1932 0.0472 0.047 Uiso 1 1 calc R
C9 C 0.36183(12) 0.31262(15) -0.01049(12) 0.0487(4) Uani 1 1 d .
H9 H 0.3514 0.2993 -0.0744 0.058 Uiso 1 1 calc R
C10 C 0.32025(12) 0.39615(14) 0.01096(13) 0.0506(5) Uani 1 1 d .
H10 H 0.2824 0.4401 -0.0379 0.061 Uiso 1 1 calc R
C11 C 0.33578(11) 0.41327(13) 0.10621(13) 0.0442(4) Uani 1 1 d .
H11 H 0.3080 0.4690 0.1217 0.053 Uiso 1 1 calc R
C12 C 0.39261(11) 0.34776(12) 0.17888(11) 0.0370(4) Uani 1 1 d .
H12 H 0.4018 0.3607 0.2424 0.044 Uiso 1 1 calc R
C13 C 0.56068(9) 0.10515(11) 0.21960(10) 0.0321(3) Uani 1 1 d .
C14 C 0.52281(12) 0.02039(13) 0.15491(12) 0.0440(4) Uani 1 1 d .
H14 H 0.4631 0.0150 0.1254 0.053 Uiso 1 1 calc R
C15 C 0.57050(14) -0.05562(14) 0.13305(14) 0.0524(5) Uani 1 1 d .
H15 H 0.5425 -0.1106 0.0899 0.063 Uiso 1 1 calc R
C16 C 0.65907(14) -0.05019(15) 0.17490(15) 0.0548(5) Uani 1 1 d .
H16 H 0.6913 -0.1017 0.1611 0.066 Uiso 1 1 calc R
C17 C 0.69919(12) 0.03278(14) 0.23758(14) 0.0511(5) Uani 1 1 d .
H17 H 0.7589 0.0381 0.2657 0.061 Uiso 1 1 calc R
C18 C 0.65039(10) 0.10897(13) 0.25897(11) 0.0397(4) Uani 1 1 d .
H18 H 0.6789 0.1645 0.3012 0.048 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
N3 Na1 N3 88.18(7) 2_655 .
N3 Na1 N2 65.93(4) 2_655 2_655
N3 Na1 N2 118.87(5) . 2_655
N3 Na1 N2 118.87(5) 2_655 .
N3 Na1 N2 65.93(4) . .
N2 Na1 N2 174.03(7) 2_655 .
N3 Na1 C12 155.87(4) 2_655 .
N3 Na1 C12 103.85(5) . .
N2 Na1 C12 89.96(5) 2_655 .
N2 Na1 C12 85.25(5) . .
N3 Na1 C12 103.85(5) 2_655 2_655
N3 Na1 C12 155.87(4) . 2_655
N2 Na1 C12 85.25(5) 2_655 2_655
N2 Na1 C12 89.96(5) . 2_655
C12 Na1 C12 73.38(7) . 2_655
N3 Na1 C11 153.53(5) 2_655 .
N3 Na1 C11 77.28(5) . .
N2 Na1 C11 101.83(5) 2_655 .
N2 Na1 C11 75.29(5) . .
C12 Na1 C11 26.59(4) . .
C12 Na1 C11 98.09(5) 2_655 .
N3 Na1 C11 77.28(5) 2_655 2_655
N3 Na1 C11 153.53(5) . 2_655
N2 Na1 C11 75.29(5) 2_655 2_655
N2 Na1 C11 101.83(5) . 2_655
C12 Na1 C11 98.09(5) . 2_655
C12 Na1 C11 26.59(4) 2_655 2_655
C11 Na1 C11 123.95(7) . 2_655
C7 B1 C7 108.31(16) 2_655 .
C7 B1 C13 112.88(7) 2_655 2_655
C7 B1 C13 108.70(7) . 2_655
C7 B1 C13 108.70(7) 2_655 .
C7 B1 C13 112.88(7) . .
C13 B1 C13 105.44(15) 2_655 .
N2 N1 C1 117.85(13) . 5_665
N1 N2 C1 117.79(12) . .
N1 N2 Na1 122.90(9) . .
C1 N2 Na1 115.99(10) . .
C6 N3 C2 117.15(15) . .
C6 N3 Na1 122.04(11) . .
C2 N3 Na1 120.77(10) . .
N1 C1 N2 124.36(14) 5_665 .
N1 C1 C2 117.53(14) 5_665 .
N2 C1 C2 118.10(13) . .
N3 C2 C3 122.98(15) . .
N3 C2 C1 115.94(14) . .
C3 C2 C1 121.05(14) . .
C2 C3 C4 118.22(16) . .
C5 C4 C3 119.43(17) . .
C4 C5 C6 118.58(17) . .
N3 C6 C5 123.63(16) . .
C8 C7 C12 114.89(13) . .
C8 C7 B1 125.38(12) . .
C12 C7 B1 119.65(11) . .
C7 C8 C9 123.10(15) . .
C10 C9 C8 120.09(15) . .
C11 C10 C9 118.90(15) . .
C10 C11 C12 120.28(15) . .
C10 C11 Na1 121.69(12) . .
C12 C11 Na1 66.10(9) . .
C11 C12 C7 122.73(14) . .
C11 C12 Na1 87.32(10) . .
C7 C12 Na1 111.26(10) . .
C18 C13 C14 114.93(13) . .
C18 C13 B1 125.03(12) . .
C14 C13 B1 119.86(13) . .
C15 C14 C13 122.90(16) . .
C16 C15 C14 120.37(16) . .
C15 C16 C17 118.88(16) . .
C16 C17 C18 120.20(17) . .
C13 C18 C17 122.70(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 N3 2.4654(15) 2_655
Na1 N3 2.4654(15) .
Na1 N2 2.5327(12) 2_655
Na1 N2 2.5327(12) .
Na1 C12 2.8333(17) .
Na1 C12 2.8333(17) 2_655
Na1 C11 3.0957(18) .
Na1 C11 3.0957(18) 2_655
B1 C7 1.6427(19) 2_655
B1 C7 1.6427(19) .
B1 C13 1.6507(19) 2_655
B1 C13 1.6507(19) .
N1 N2 1.3233(18) .
N1 C1 1.3398(19) 5_665
N2 C1 1.345(2) .
N3 C6 1.331(2) .
N3 C2 1.3454(19) .
C1 N1 1.3398(19) 5_665
C1 C2 1.480(2) .
C2 C3 1.381(2) .
C3 C4 1.383(3) .
C4 C5 1.367(3) .
C5 C6 1.376(3) .
C7 C8 1.392(2) .
C7 C12 1.410(2) .
C8 C9 1.392(2) .
C9 C10 1.381(3) .
C10 C11 1.381(3) .
C11 C12 1.387(2) .
C13 C18 1.395(2) .
C13 C14 1.403(2) .
C14 C15 1.386(2) .
C15 C16 1.377(3) .
C16 C17 1.378(3) .
C17 C18 1.398(2) .
