#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051717.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_7051717
loop_
_publ_author_name
'Palacios, MaAngeles'
'Rodríguez-Diéguez, Antonio'
'Sironi, Angelo'
'Herrera, Juan Manuel'
'Mota, Antonio J.'
'Moreno, Virtudes'
'Cano, Joan'
'Colacio, Enrique'
_publ_section_title
;
 Double and triple stranded mesocates containing the bis(bidentate)
 bridging ligand 1,3-bis(pyridine-2-carboxamide)benzene. Structure,
 properties and DNA interaction
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1901
_journal_paper_doi               10.1039/b905330a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C50 H36 Cu2 F12 Mn N10 O10'
_chemical_formula_weight         1346.91
_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                72.468(2)
_cell_angle_beta                 71.400(2)
_cell_angle_gamma                63.689(2)
_cell_formula_units_Z            1
_cell_length_a                   11.248(2)
_cell_length_b                   12.108(2)
_cell_length_c                   12.458(2)
_cell_measurement_reflns_used    3450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.438
_cell_measurement_theta_min      2.212
_cell_volume                     1415.7(4)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16405
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.610
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6279
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0694
_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)+(0.1212P)²+1.5429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                4622
_reflns_number_total             6279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905330a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        1415.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051717
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
Cu1 Cu 0.11250(5) 0.16192(6) 0.63443(5) 0.0401(2) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 0.0000 0.0317(2) Uani 1 2 d S . .
N1C N -0.2912(4) -0.1800(4) 0.4073(3) 0.0396(8) Uiso 1 1 d . . .
C2C C -0.3498(6) -0.1994(5) 0.3413(5) 0.0568(13) Uiso 1 1 d . . .
H2C H -0.3040 -0.2086 0.2659 0.068 Uiso 1 1 calc R . .
C3C C -0.4743(6) -0.2062(6) 0.3798(5) 0.0648(17) Uani 1 1 d . . .
H3C H -0.5116 -0.2214 0.3316 0.078 Uiso 1 1 calc R . .
C4C C -0.5433(6) -0.1911(5) 0.4883(5) 0.0561(13) Uiso 1 1 d . . .
H4C H -0.6285 -0.1958 0.5159 0.067 Uiso 1 1 calc R . .
C5C C -0.4856(5) -0.1683(5) 0.5579(5) 0.0490(12) Uiso 1 1 d . . .
H5C H -0.5320 -0.1555 0.6325 0.059 Uiso 1 1 calc R . .
C6C C -0.3584(4) -0.1650(4) 0.5148(4) 0.0355(9) Uiso 1 1 d . . .
C7C C -0.2875(4) -0.1444(4) 0.5859(4) 0.0357(9) Uani 1 1 d . . .
O8C O -0.3429(4) -0.1369(4) 0.6885(3) 0.0520(9) Uani 1 1 d . . .
N9C N -0.1678(4) -0.1414(3) 0.5288(3) 0.0340(8) Uiso 1 1 d . . .
N1D N -0.0437(4) 0.3356(4) 0.6738(4) 0.0423(9) Uani 1 1 d . . .
C2D C -0.0375(6) 0.4431(5) 0.6762(5) 0.0581(14) Uani 1 1 d . . .
H2D H 0.0468 0.4491 0.6549 0.070 Uiso 1 1 calc R . .
C3D C -0.1507(7) 0.5442(5) 0.7087(6) 0.0683(17) Uani 1 1 d . . .
H3D H -0.1428 0.6173 0.7092 0.082 Uiso 1 1 calc R . .
C4D C -0.2747(7) 0.5368(6) 0.7402(6) 0.0693(17) Uani 1 1 d . . .
H4D H -0.3526 0.6045 0.7631 0.083 Uiso 1 1 calc R . .
C5D C -0.2831(5) 0.4271(5) 0.7377(5) 0.0550(14) Uani 1 1 d . . .
H5D H -0.3671 0.4205 0.7576 0.066 Uiso 1 1 calc R . .
C6D C -0.1653(5) 0.3273(4) 0.7054(4) 0.0382(10) Uani 1 1 d . . .
C7D C -0.1681(5) 0.2042(4) 0.7069(4) 0.0379(10) Uani 1 1 d . . .
O8D O -0.2798(3) 0.1937(3) 0.7370(3) 0.0527(9) Uani 1 1 d . . .
N9D N -0.0466(3) 0.1180(3) 0.6762(3) 0.0323(8) Uani 1 1 d . . .
C11E C 0.0853(5) -0.1031(5) 0.6881(4) 0.0394(10) Uani 1 1 d . . .
H11E H 0.1431 -0.0949 0.7218 0.047 Uiso 1 1 calc R . .
C12E C 0.1146(5) -0.2195(5) 0.6637(4) 0.0454(11) Uani 1 1 d . . .
H12E H 0.1909 -0.2888 0.6824 0.055 Uiso 1 1 calc R . .
C13E C 0.0305(5) -0.2311(5) 0.6119(4) 0.0431(11) Uani 1 1 d . . .
H13E H 0.0514 -0.3076 0.5936 0.052 Uiso 1 1 calc R . .
C14E C -0.0860(4) -0.1286(4) 0.5869(3) 0.0328(9) Uani 1 1 d . . .
C15E C -0.1158(4) -0.0144(4) 0.6127(3) 0.0341(9) Uani 1 1 d . . .
H15E H -0.1942 0.0537 0.5967 0.041 Uiso 1 1 calc R . .
C16E C -0.0297(4) -0.0002(4) 0.6622(3) 0.0301(8) Uani 1 1 d . . .
C4I C 0.6476(5) 0.2566(5) 0.0601(5) 0.0503(13) Uani 1 1 d D . .
C5I C 0.5550(5) 0.2165(4) 0.0259(4) 0.0370(10) Uani 1 1 d . . .
O6I O 0.5936(3) 0.1025(3) 0.0360(3) 0.0393(7) Uani 1 1 d . . .
C4K C 0.2331(9) 0.4036(6) -0.0864(9) 0.105(3) Uani 1 1 d D . .
C5K C 0.3512(5) 0.2888(4) -0.0479(5) 0.0448(11) Uani 1 1 d . . .
O6K O 0.3577(3) 0.1880(3) -0.0597(3) 0.0450(8) Uani 1 1 d . . .
C7K C 0.4400(5) 0.3124(5) -0.0105(5) 0.0460(12) Uani 1 1 d . . .
O1G O 0.3645(4) 0.0038(4) 0.1636(3) 0.0511(10) Uani 1 1 d . . .
N1O N 0.1278(5) 0.1044(5) 0.8173(4) 0.0516(11) Uani 1 1 d . . .
C2O C 0.1125(5) 0.1019(5) 0.9112(5) 0.0466(12) Uani 1 1 d . . .
C3O C 0.0890(6) 0.0998(7) 1.0335(5) 0.0629(16) Uani 1 1 d . . .
H3O1 H -0.0027 0.1549 1.0599 0.094 Uiso 1 1 calc R . .
H3O2 H 0.1510 0.1272 1.0455 0.094 Uiso 1 1 calc R . .
H3O3 H 0.1029 0.0160 1.0757 0.094 Uiso 1 1 calc R . .
F1 F 0.7714(4) 0.2158(5) -0.0021(4) 0.0902(13) Uani 1 1 d D . .
F2 F 0.6588(5) 0.2085(5) 0.1660(3) 0.0984(15) Uani 1 1 d D . .
F3 F 0.6112(5) 0.3773(4) 0.0459(6) 0.123(2) Uani 1 1 d D . .
F4 F 0.1946(6) 0.4998(5) -0.0471(7) 0.161(3) Uani 1 1 d D . .
F5 F 0.1386(7) 0.3816(5) -0.0919(11) 0.212(5) Uani 1 1 d D . .
F6 F 0.2686(11) 0.4479(9) -0.1967(8) 0.281(7) Uani 1 1 d D . .
H7K H 0.417(5) 0.400(5) -0.007(4) 0.046(14) Uiso 1 1 d . . .
H1G H 0.338(6) -0.045(5) 0.184(5) 0.042(16) Uiso 1 1 d . . .
H2G H 0.347(6) 0.051(6) 0.202(6) 0.059(19) 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'
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'
Cu Cu 0.3201 1.2651 '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
N9D Cu1 N9C 96.47(14) . 2_556 ?
N9D Cu1 N1C 171.63(15) . 2_556 ?
N9C Cu1 N1C 81.44(15) 2_556 2_556 ?
N9D Cu1 N1D 80.26(15) . . ?
N9C Cu1 N1D 117.07(15) 2_556 . ?
N1C Cu1 N1D 107.94(15) 2_556 . ?
N9D Cu1 N1O 89.82(15) . . ?
N9C Cu1 N1O 154.55(17) 2_556 . ?
N1C Cu1 N1O 88.77(16) 2_556 . ?
N1D Cu1 N1O 88.26(17) . . ?
O1G Mn2 O1G 180.0(3) 2_655 . ?
O1G Mn2 O6I 87.28(14) 2_655 . ?
O1G Mn2 O6I 92.72(14) . . ?
O1G Mn2 O6I 92.72(14) 2_655 2_655 ?
O1G Mn2 O6I 87.28(14) . 2_655 ?
O6I Mn2 O6I 180.00(15) . 2_655 ?
O1G Mn2 O6K 92.06(16) 2_655 . ?
O1G Mn2 O6K 87.94(16) . . ?
O6I Mn2 O6K 83.43(12) . . ?
O6I Mn2 O6K 96.57(12) 2_655 . ?
O1G Mn2 O6K 87.94(16) 2_655 2_655 ?
O1G Mn2 O6K 92.06(16) . 2_655 ?
O6I Mn2 O6K 96.57(12) . 2_655 ?
O6I Mn2 O6K 83.43(12) 2_655 2_655 ?
O6K Mn2 O6K 180.0(3) . 2_655 ?
C2C N1C C6C 118.4(4) . . ?
C2C N1C Cu1 128.5(4) . 2_556 ?
C6C N1C Cu1 113.0(3) . 2_556 ?
N1C C2C C3C 122.5(6) . . ?
C4C C3C C2C 119.6(6) . . ?
C3C C4C C5C 118.9(5) . . ?
C6C C5C C4C 118.7(5) . . ?
N1C C6C C5C 121.8(4) . . ?
N1C C6C C7C 116.4(4) . . ?
C5C C6C C7C 121.8(4) . . ?
O8C C7C N9C 128.4(4) . . ?
O8C C7C C6C 118.6(4) . . ?
N9C C7C C6C 112.9(4) . . ?
C7C N9C C14E 119.2(4) . . ?
C7C N9C Cu1 116.2(3) . 2_556 ?
C14E N9C Cu1 124.5(3) . 2_556 ?
C6D N1D C2D 118.5(4) . . ?
C6D N1D Cu1 110.3(3) . . ?
C2D N1D Cu1 131.2(4) . . ?
N1D C2D C3D 122.5(5) . . ?
C4D C3D C2D 119.5(5) . . ?
C3D C4D C5D 118.9(6) . . ?
C6D C5D C4D 119.3(5) . . ?
N1D C6D C5D 121.4(4) . . ?
N1D C6D C7D 117.2(4) . . ?
C5D C6D C7D 121.4(4) . . ?
O8D C7D N9D 127.9(4) . . ?
O8D C7D C6D 118.4(4) . . ?
N9D C7D C6D 113.7(4) . . ?
C7D N9D C16E 121.8(3) . . ?
C7D N9D Cu1 118.6(3) . . ?
C16E N9D Cu1 119.3(3) . . ?
C16E C11E C12E 120.2(4) . . ?
C13E C12E C11E 119.9(4) . . ?
C12E C13E C14E 120.2(4) . . ?
C15E C14E C13E 119.7(4) . . ?
C15E C14E N9C 121.1(4) . . ?
C13E C14E N9C 119.1(4) . . ?
C14E C15E C16E 120.8(4) . . ?
C11E C16E C15E 119.1(4) . . ?
C11E C16E N9D 117.9(4) . . ?
C15E C16E N9D 122.6(4) . . ?
F2 C4I F3 107.8(5) . . ?
F2 C4I F1 105.4(5) . . ?
F3 C4I F1 105.5(5) . . ?
F2 C4I C5I 112.0(4) . . ?
F3 C4I C5I 114.9(4) . . ?
F1 C4I C5I 110.6(4) . . ?
O6I C5I C7K 129.4(4) . . ?
O6I C5I C4I 113.9(4) . . ?
C7K C5I C4I 116.7(4) . . ?
C5I O6I Mn2 128.3(3) . . ?
F5 C4K F4 113.2(8) . . ?
F5 C4K F6 97.7(8) . . ?
F4 C4K F6 99.4(8) . . ?
F5 C4K C5K 114.7(6) . . ?
F4 C4K C5K 118.7(6) . . ?
F6 C4K C5K 109.7(8) . . ?
O6K C5K C7K 129.5(4) . . ?
O6K C5K C4K 115.0(5) . . ?
C7K C5K C4K 115.4(5) . . ?
C5K O6K Mn2 126.5(3) . . ?
C5K C7K C5I 122.2(4) . . ?
C2O N1O Cu1 163.9(5) . . ?
N1O C2O C3O 178.5(5) . . ?
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
Cu1 N9D 1.959(3) . ?
Cu1 N9C 1.986(4) 2_556 ?
Cu1 N1C 2.004(4) 2_556 ?
Cu1 N1D 2.132(4) . ?
Cu1 N1O 2.212(4) . ?
Mn2 O1G 2.119(4) 2_655 ?
Mn2 O1G 2.119(4) . ?
Mn2 O6I 2.155(3) . ?
Mn2 O6I 2.155(3) 2_655 ?
Mn2 O6K 2.192(3) . ?
Mn2 O6K 2.192(3) 2_655 ?
N1C C2C 1.329(7) . ?
N1C C6C 1.332(6) . ?
N1C Cu1 2.004(4) 2_556 ?
C2C C3C 1.360(8) . ?
C3C C4C 1.347(8) . ?
C4C C5C 1.383(8) . ?
C5C C6C 1.373(7) . ?
C6C C7C 1.498(6) . ?
C7C O8C 1.241(5) . ?
C7C N9C 1.318(5) . ?
N9C C14E 1.419(5) . ?
N9C Cu1 1.986(4) 2_556 ?
N1D C6D 1.339(6) . ?
N1D C2D 1.344(6) . ?
C2D C3D 1.367(8) . ?
C3D C4D 1.359(9) . ?
C4D C5D 1.384(8) . ?
C5D C6D 1.383(7) . ?
C6D C7D 1.498(6) . ?
C7D O8D 1.244(5) . ?
C7D N9D 1.321(6) . ?
N9D C16E 1.415(5) . ?
C11E C16E 1.388(6) . ?
C11E C12E 1.404(7) . ?
C12E C13E 1.375(7) . ?
C13E C14E 1.393(7) . ?
C14E C15E 1.384(6) . ?
C15E C16E 1.392(6) . ?
C4I F2 1.294(6) . ?
C4I F3 1.302(6) . ?
C4I F1 1.309(6) . ?
C4I C5I 1.536(6) . ?
C5I O6I 1.228(5) . ?
C5I C7K 1.397(7) . ?
C4K F5 1.231(8) . ?
C4K F4 1.243(8) . ?
C4K F6 1.316(12) . ?
C4K C5K 1.515(8) . ?
C5K O6K 1.239(6) . ?
C5K C7K 1.389(7) . ?
N1O C2O 1.120(6) . ?
C2O C3O 1.455(7) . ?
