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#$Date: 2016-03-26 22:15:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180496 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/65/7216565.cif $
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#
# 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_7216565
loop_
_publ_author_name
'Zaman, Md. Badruz'
'Udachin, Konstantin A.'
'Ripmeester, John A.'
_publ_section_title
;
 One-dimensional coordination polymers generated from
 1,2-bis(x-pyridyl)butadiyne (x�= 3 and 4) and
 bis(hexafluoroacetylacetonato)M(ii) (M = Cu, Mn, Zn)
;
_journal_issue                   103
_journal_name_full               CrystEngComm
_journal_page_first              613
_journal_paper_doi               10.1039/b209938a
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C12 H5 F6 Mn N O2'
_chemical_formula_weight         364.11
_chemical_name_common
;
Complex between 1,2-bis(4-pyridyl)butadiyne and 
bis(hexafluoroacetylacetonate)Mn 
;
_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                98.648(2)
_cell_angle_beta                 101.102(3)
_cell_angle_gamma                92.668(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6626(9)
_cell_length_b                   9.3393(12)
_cell_length_c                   10.5602(13)
_cell_measurement_temperature    173(2)
_cell_volume                     635.54(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1525
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7619
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    '11.19 cm-1'
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0641
_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)+(0.0599P)²+0.0000P] where 
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                1553
_reflns_number_total             3276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209938a.txt
_cod_data_source_block           Compound_4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216565
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
Mn1 Mn 0.5000 0.5000 0.0000 0.0259(3) Uani 1 2 d S . .
F1 F 0.0503(4) 0.4288(3) 0.2924(3) 0.0505(8) Uani 1 1 d . . .
F2 F 0.3067(4) 0.5547(3) 0.4213(2) 0.0513(8) Uani 1 1 d . . .
F3 F 0.2607(4) 0.3261(3) 0.4253(3) 0.0565(8) Uani 1 1 d . . .
F4 F 0.6544(17) -0.0027(9) 0.1170(14) 0.099(7) Uani 0.58 1 d PD A -1
F5 F 0.8265(16) 0.1120(13) 0.2958(6) 0.054(3) Uani 0.58 1 d PD B -1
F6 F 0.9233(14) 0.1293(13) 0.1223(10) 0.082(3) Uani 0.58 1 d PD C -1
F4A F 0.617(3) 0.0008(11) 0.158(2) 0.084(6) Uani 0.42 1 d PD D -2
F5A F 0.872(3) 0.123(2) 0.2818(12) 0.108(8) Uani 0.42 1 d PD D -2
F6A F 0.849(3) 0.083(2) 0.0753(17) 0.191(14) Uani 0.42 1 d PD D -2
O1 O 0.3559(4) 0.4872(3) 0.1631(2) 0.0274(7) Uani 1 1 d . D -2
O2 O 0.6507(4) 0.3124(3) 0.0611(3) 0.0320(7) Uani 1 1 d . D -2
N1 N 0.2420(5) 0.3482(4) -0.1347(3) 0.0277(8) Uani 1 1 d . D -2
C1 C 0.2477(7) 0.2955(4) -0.2589(4) 0.0330(10) Uani 1 1 d . D -2
H1 H 0.3694 0.3161 -0.2894 0.040 Uiso 1 1 calc R D -2
C2 C 0.0873(6) 0.2130(4) -0.3454(4) 0.0311(10) Uani 1 1 d . D -2
H2 H 0.0987 0.1790 -0.4330 0.037 Uiso 1 1 calc R D -2
C3 C -0.0908(6) 0.1805(4) -0.3022(4) 0.0286(9) Uani 1 1 d . D -2
C4 C -0.0968(6) 0.2325(5) -0.1723(4) 0.0330(10) Uani 1 1 d . D -2
H4 H -0.2150 0.2116 -0.1383 0.040 Uiso 1 1 calc R D -2
C5 C 0.0707(7) 0.3146(5) -0.0939(4) 0.0335(10) Uani 1 1 d . D -2
H5 H 0.0641 0.3493 -0.0056 0.040 Uiso 1 1 calc R D -2
C6 C -0.2631(7) 0.0989(4) -0.3883(4) 0.0299(10) Uani 1 1 d . D -2
C7 C -0.4138(7) 0.0373(4) -0.4584(4) 0.0306(10) Uani 1 1 d . D -2
C8 C 0.2483(7) 0.4246(5) 0.3457(4) 0.0383(11) Uani 1 1 d . D -2
C9 C 0.3791(6) 0.3980(4) 0.2420(4) 0.0279(9) Uani 1 1 d . D -2
C10 C 0.5022(7) 0.2828(5) 0.2440(4) 0.0399(12) Uani 1 1 d . D -2
H10 H 0.5004 0.2229 0.3091 0.048 Uiso 1 1 calc R D -2
C11 C 0.6281(7) 0.2513(5) 0.1546(4) 0.0333(10) Uani 1 1 d D D -2
C12 C 0.7535(9) 0.1166(5) 0.1703(5) 0.0516(14) Uani 1 1 d D D -2
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'
F F 0.0171 0.0103 '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'
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'
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 180.00(14) . 2_665
O1 Mn1 O2 83.41(10) . .
O1 Mn1 O2 96.59(10) 2_665 .
O1 Mn1 O2 96.59(10) . 2_665
O1 Mn1 O2 83.41(10) 2_665 2_665
O2 Mn1 O2 180.0 . 2_665
O1 Mn1 N1 89.35(11) . 2_665
O1 Mn1 N1 90.65(11) 2_665 2_665
O2 Mn1 N1 90.20(11) . 2_665
O2 Mn1 N1 89.80(11) 2_665 2_665
O1 Mn1 N1 90.65(11) . .
O1 Mn1 N1 89.35(11) 2_665 .
O2 Mn1 N1 89.80(11) . .
O2 Mn1 N1 90.20(11) 2_665 .
N1 Mn1 N1 180.0 2_665 .
C9 O1 Mn1 128.7(3) . .
C11 O2 Mn1 127.4(3) . .
C5 N1 C1 116.6(4) . .
C5 N1 Mn1 120.5(3) . .
C1 N1 Mn1 122.8(3) . .
N1 C1 C2 123.9(4) . .
C1 C2 C3 118.9(4) . .
C2 C3 C4 117.7(4) . .
C2 C3 C6 121.2(4) . .
C4 C3 C6 121.1(4) . .
C5 C4 C3 119.1(4) . .
N1 C5 C4 123.8(4) . .
C7 C6 C3 176.2(5) . .
F3 C8 F1 107.5(4) . .
F3 C8 F2 106.9(4) . .
F1 C8 F2 106.1(4) . .
F3 C8 C9 114.0(4) . .
F1 C8 C9 111.8(4) . .
F2 C8 C9 110.1(4) . .
O1 C9 C10 128.6(4) . .
O1 C9 C8 113.0(4) . .
C10 C9 C8 118.4(4) . .
C9 C10 C11 122.5(4) . .
O2 C11 C10 129.4(4) . .
O2 C11 C12 115.0(4) . .
C10 C11 C12 115.5(4) . .
F5A C12 F6A 111.9(10) . .
F5A C12 F4A 105.8(9) . .
F6A C12 F4A 103.6(9) . .
F5A C12 C11 114.8(9) . .
F6A C12 C11 112.5(7) . .
F4A C12 C11 107.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.143(2) .
Mn1 O1 2.143(2) 2_665
Mn1 O2 2.179(3) .
Mn1 O2 2.179(3) 2_665
Mn1 N1 2.283(3) 2_665
Mn1 N1 2.283(3) .
F1 C8 1.336(5) .
F2 C8 1.345(5) .
F3 C8 1.331(5) .
F4A C12 1.353(12) .
F5A C12 1.276(10) .
F6A C12 1.295(9) .
O1 C9 1.258(5) .
O2 C11 1.242(5) .
N1 C5 1.336(5) .
N1 C1 1.338(5) .
C1 C2 1.381(6) .
C2 C3 1.387(6) .
C3 C4 1.394(5) .
C3 C6 1.426(6) .
C4 C5 1.375(6) .
C6 C7 1.191(5) .
C8 C9 1.525(6) .
C9 C10 1.384(6) .
C10 C11 1.388(6) .
C11 C12 1.554(6) .
