#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205209.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_7205209
loop_
_publ_author_name
'Li, Baiyan'
'Li, Guanghua'
'Liu, Dan'
'Peng, Yu'
'Zhou, Xiaojing'
'Hua, Jia'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Coordination polymers constructed by 1,3-bi(4-pyridyl)propane with
 four different conformations and
 2,2′-dinitro-4,4′-biphenyldicarboxylate ligands: the
 effects of metal ions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1291
_journal_paper_doi               10.1039/c0ce00252f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C41 H26 Mn2 N6 O16'
_chemical_formula_sum            'C41 H26 Mn2 N6 O16'
_chemical_formula_weight         968.56
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 112.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.112(3)
_cell_length_b                   26.191(5)
_cell_length_c                   12.785(3)
_cell_measurement_reflns_used    4945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.11
_cell_volume                     4352.4(19)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21081
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0885
_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)+(0.1193P)²+29.8153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                3665
_reflns_number_total             4945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00252F.TXT
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4352.3(15)
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7205209
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.07806(5) 0.00687(2) 0.90007(6) 0.0321(2) Uani 1 1 d . . .
O1 O 0.9691(3) 0.06819(14) 0.8560(3) 0.0500(9) Uani 1 1 d . . .
O2 O 0.8481(3) 0.05052(13) 0.6855(4) 0.0505(10) Uani 1 1 d . . .
O3 O 0.6305(3) 0.46516(14) 0.5649(3) 0.0494(9) Uani 1 1 d . . .
O4 O 0.5211(3) 0.44484(14) 0.6454(4) 0.0525(10) Uani 1 1 d . . .
O5 O 1.0280(9) 0.2433(4) 0.9786(10) 0.075(2) Uani 0.50 1 d PU A 1
O5' O 1.0443(9) 0.2503(4) 0.9262(10) 0.075(2) Uani 0.50 1 d PU A 2
O6 O 0.9232(9) 0.3008(4) 0.9029(9) 0.0683(11) Uani 0.50 1 d PU A 1
O6' O 0.9002(8) 0.2944(4) 0.9344(9) 0.0683(11) Uani 0.50 1 d P A 2
O7 O 0.6153(9) 0.3074(4) 0.9180(9) 0.0683(11) Uani 0.50 1 d P B 1
O7' O 0.5784(8) 0.2949(4) 0.8759(9) 0.0683(11) Uani 0.50 1 d P B 2
O8 O 0.6741(9) 0.2363(4) 0.8670(9) 0.0683(11) Uani 0.50 1 d P B 1
O8' O 0.7041(9) 0.2438(4) 0.9009(9) 0.0683(11) Uani 0.50 1 d P B 2
N1 N 0.9474(5) 0.2581(2) 0.9016(6) 0.0736(16) Uani 1 1 d U . .
N2 N 0.6545(5) 0.2826(2) 0.8583(6) 0.0677(16) Uani 1 1 d . . .
N3 N 1.2174(3) -0.04272(17) 0.9635(4) 0.0486(11) Uani 1 1 d D . .
C1 C 0.8931(4) 0.07959(18) 0.7684(5) 0.0386(11) Uani 1 1 d . . .
C2 C 0.8552(4) 0.13388(18) 0.7592(5) 0.0391(11) Uani 1 1 d . A .
C3 C 0.9138(4) 0.17049(19) 0.8345(5) 0.0492(14) Uani 1 1 d . . .
H3 H 0.9756 0.1615 0.8927 0.100 Uiso 1 1 calc . . .
C4 C 0.8802(5) 0.2205(2) 0.8230(5) 0.0549(15) Uani 1 1 d . A .
C5 C 0.7862(4) 0.23598(19) 0.7401(5) 0.0486(13) Uani 1 1 d . . .
C6 C 0.7296(4) 0.1989(2) 0.6645(5) 0.0499(14) Uani 1 1 d . A .
H6 H 0.6674 0.2077 0.6068 0.100 Uiso 1 1 calc . . .
C7 C 0.7637(4) 0.14865(19) 0.6731(5) 0.0445(13) Uani 1 1 d . . .
H7 H 0.7246 0.1246 0.6203 0.100 Uiso 1 1 calc . . .
C8 C 0.5970(4) 0.43599(17) 0.6201(4) 0.0402(11) Uani 1 1 d . . .
C9 C 0.6521(4) 0.38586(18) 0.6592(5) 0.0413(11) Uani 1 1 d . A .
C10 C 0.6315(4) 0.3563(2) 0.7369(6) 0.0510(14) Uani 1 1 d . . .
H10 H 0.5867 0.3682 0.7689 0.100 Uiso 1 1 calc . . .
C11 C 0.6773(4) 0.3091(2) 0.7674(6) 0.0515(14) Uani 1 1 d . A .
C12 C 0.7444(5) 0.28943(19) 0.7210(5) 0.0497(14) Uani 1 1 d . A .
C13 C 0.7620(7) 0.3194(3) 0.6438(7) 0.077(2) Uani 1 1 d . . .
H13 H 0.8056 0.3074 0.6104 0.100 Uiso 1 1 calc . . .
C14 C 0.7175(6) 0.3676(3) 0.6124(7) 0.070(2) Uani 1 1 d . A .
H14 H 0.7323 0.3871 0.5600 0.100 Uiso 1 1 calc . . .
C15 C 1.215(4) -0.0878(15) 0.991(2) 0.050(7) Uani 0.50 1 d PD C 1
H15 H 1.1513 -0.1030 0.9719 0.100 Uiso 0.50 1 calc P D 1
C15' C 1.220(4) -0.0858(16) 1.023(2) 0.041(6) Uani 0.50 1 d PD C 2
H15' H 1.1578 -0.0989 1.0208 0.100 Uiso 0.50 1 calc P E 2
C16 C 1.308(3) -0.1191(10) 1.051(2) 0.061(7) Uani 0.50 1 d PD C 1
H16 H 1.3019 -0.1538 1.0633 0.100 Uiso 0.50 1 calc P F 1
C16' C 1.305(3) -0.1100(8) 1.0836(19) 0.045(4) Uani 0.50 1 d PD C 2
H16' H 1.3015 -0.1379 1.1265 0.100 Uiso 0.50 1 calc P G 2
C17 C 1.3992(5) -0.0963(3) 1.0868(5) 0.0602(17) Uani 1 1 d D . .
C20 C 1.4992(6) -0.1246(3) 1.1516(7) 0.085(3) Uani 1 1 d . C .
H20A H 1.5135 -0.1471 1.0991 0.100 Uiso 1 1 calc . . .
H20B H 1.5546 -0.0999 1.1792 0.100 Uiso 1 1 calc . . .
C21 C 1.5000 -0.1557(5) 1.2500 0.082(3) Uani 1 2 d SU . .
H21A H 1.4398 -0.1776 1.2246 0.100 Uiso 0.50 1 calc P . .
H21B H 1.5602 -0.1776 1.2754 0.100 Uiso 0.50 1 calc P . .
C19 C 1.3100(15) -0.0200(7) 1.0100(16) 0.076(5) Uani 0.50 1 d PDU C 1
H19 H 1.3139 0.0148 0.9975 0.100 Uiso 0.50 1 calc P H 1
C19' C 1.3054(9) -0.0308(5) 0.9493(15) 0.059(4) Uani 0.50 1 d PD C 2
H19' H 1.3041 -0.0066 0.8955 0.100 Uiso 0.50 1 calc P I 2
C18 C 1.4014(18) -0.0457(9) 1.0766(18) 0.090(7) Uani 0.50 1 d PDU C 1
H18 H 1.4623 -0.0277 1.1128 0.100 Uiso 0.50 1 calc P J 1
C18' C 1.3978(10) -0.0548(7) 1.0155(18) 0.076(5) Uani 0.50 1 d PD C 2
H18' H 1.4591 -0.0433 1.0125 0.100 Uiso 0.50 1 calc P K 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'
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
_geom_angle_publ_flag
O4 Mn1 O3 119.71(17) 4_646 8_556 ?
O4 Mn1 O2 133.84(18) 4_646 2_756 ?
O3 Mn1 O2 106.35(16) 8_556 2_756 ?
O4 Mn1 O1 100.18(16) 4_646 . ?
O3 Mn1 O1 86.44(16) 8_556 . ?
O2 Mn1 O1 84.63(15) 2_756 . ?
O4 Mn1 N3 92.81(16) 4_646 . ?
O3 Mn1 N3 85.46(18) 8_556 . ?
O2 Mn1 N3 87.76(16) 2_756 . ?
O1 Mn1 N3 166.87(17) . . ?
C1 O1 Mn1 133.9(3) . . ?
C1 O2 Mn1 125.1(3) . 2_756 ?
C8 O3 Mn1 136.4(3) . 8_455 ?
C8 O4 Mn1 128.5(3) . 4_656 ?
O6 N1 O5 118.0(10) . . ?
O6 N1 O5' 115.7(9) . . ?
O5 N1 O5' 37.2(6) . . ?
O6 N1 O6' 28.5(6) . . ?
O5 N1 O6' 113.2(9) . . ?
O5' N1 O6' 130.8(9) . . ?
O6 N1 C4 122.6(8) . . ?
O5 N1 C4 118.9(7) . . ?
O5' N1 C4 113.6(7) . . ?
O6' N1 C4 115.5(7) . . ?
O7' N2 O8' 121.6(9) . . ?
O7' N2 O8 115.0(9) . . ?
O8' N2 O8 23.9(7) . . ?
O7' N2 O7 30.9(6) . . ?
O8' N2 O7 117.2(9) . . ?
O8 N2 O7 125.1(9) . . ?
O7' N2 C11 119.4(7) . . ?
O8' N2 C11 118.0(8) . . ?
O8 N2 C11 114.6(8) . . ?
O7 N2 C11 120.2(6) . . ?
C15 N3 C19 115(3) . . ?
C15 N3 C15' 16.8(17) . . ?
C19 N3 C15' 108(2) . . ?
C15 N3 C19' 112(2) . . ?
C19 N3 C19' 34.6(8) . . ?
C15' N3 C19' 116(2) . . ?
C15 N3 Mn1 123(3) . . ?
C19 N3 Mn1 118.1(9) . . ?
C15' N3 Mn1 121(2) . . ?
C19' N3 Mn1 122.6(6) . . ?
O1 C1 O2 125.9(4) . . ?
O1 C1 C2 116.8(4) . . ?
O2 C1 C2 117.2(5) . . ?
C3 C2 C7 118.6(4) . . ?
C3 C2 C1 120.2(4) . . ?
C7 C2 C1 121.2(4) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 122.8(5) . . ?
C3 C4 N1 117.5(5) . . ?
C5 C4 N1 119.7(5) . . ?
C6 C5 C4 116.4(5) . . ?
C6 C5 C12 117.2(5) . . ?
C4 C5 C12 126.2(5) . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 120.9(5) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O3 C8 O4 125.5(4) . . ?
O3 C8 C9 117.4(5) . . ?
O4 C8 C9 117.1(5) . . ?
C14 C9 C10 119.2(5) . . ?
C14 C9 C8 120.5(5) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 122.1(6) . . ?
C10 C11 N2 114.7(5) . . ?
C12 C11 N2 123.1(5) . . ?
C13 C12 C11 116.1(5) . . ?
C13 C12 C5 119.1(6) . . ?
C11 C12 C5 124.3(6) . . ?
C12 C13 C14 122.8(6) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C9 C14 C13 119.7(6) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N3 C15 C16 124(4) . . ?
N3 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C16' C15' N3 123(4) . . ?
C16' C15' H15' 118.4 . . ?
N3 C15' H15' 118.4 . . ?
C17 C16 C15 118(3) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C15' C16' C17 124(3) . . ?
C15' C16' H16' 118.2 . . ?
C17 C16' H16' 118.2 . . ?
C18 C17 C16 118.0(16) . . ?
C18 C17 C16' 108.6(14) . . ?
C16 C17 C16' 21.1(9) . . ?
C18 C17 C18' 33.7(10) . . ?
C16 C17 C18' 110.8(14) . . ?
C16' C17 C18' 114.6(13) . . ?
C18 C17 C20 119.1(12) . . ?
C16 C17 C20 122.5(14) . . ?
C16' C17 C20 125.1(13) . . ?
C18' C17 C20 120.2(8) . . ?
C21 C20 C17 115.1(7) . . ?
C21 C20 H20A 108.5 . . ?
C17 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C17 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C20 114.0(10) 2_857 . ?
C20 C21 H21A 108.8 2_857 . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 2_857 . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.6 . . ?
N3 C19 C18 123.9(17) . . ?
N3 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
N3 C19' C18' 120.1(11) . . ?
N3 C19' H19' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C17 C18 C19 118.9(19) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C19' C18' C17 120.8(11) . . ?
C19' C18' H18' 119.6 . . ?
C17 C18' H18' 119.6 . . ?
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 O4 2.074(3) 4_646 ?
Mn1 O3 2.076(4) 8_556 ?
Mn1 O2 2.116(4) 2_756 ?
Mn1 O1 2.141(3) . ?
Mn1 N3 2.229(4) . ?
O1 C1 1.248(6) . ?
O2 C1 1.258(6) . ?
O2 Mn1 2.116(4) 2_756 ?
O3 C8 1.251(6) . ?
O3 Mn1 2.076(4) 8_455 ?
O4 C8 1.255(7) . ?
O4 Mn1 2.074(3) 4_656 ?
O5 N1 1.241(12) . ?
O5' N1 1.294(12) . ?
O6 N1 1.171(12) . ?
O6' N1 1.319(12) . ?
O7 N2 1.279(12) . ?
O7' N2 1.224(12) . ?
O8 N2 1.239(13) . ?
O8' N2 1.234(13) . ?
N1 C4 1.463(8) . ?
N2 C11 1.492(8) . ?
N3 C15 1.23(4) . ?
N3 C19 1.35(2) . ?
N3 C15' 1.35(4) . ?
N3 C19' 1.360(13) . ?
C1 C2 1.507(6) . ?
C2 C3 1.382(7) . ?
C2 C7 1.386(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(8) . ?
C5 C6 1.384(8) . ?
C5 C12 1.502(7) . ?
C6 C7 1.391(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.509(6) . ?
C9 C14 1.368(8) . ?
C9 C10 1.376(8) . ?
C10 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(9) . ?
C12 C13 1.359(9) . ?
C13 C14 1.396(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.48(6) . ?
C15 H15 0.9300 . ?
C15' C16' 1.32(6) . ?
C15' H15' 0.9300 . ?
C16 C17 1.33(3) . ?
C16 H16 0.9300 . ?
C16' C17 1.36(3) . ?
C16' H16' 0.9300 . ?
C17 C18 1.33(2) . ?
C17 C18' 1.414(18) . ?
C17 C20 1.523(9) . ?
C20 C21 1.495(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C20 1.495(12) 2_857 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 C18 1.41(3) . ?
C19 H19 0.9300 . ?
C19' C18' 1.397(18) . ?
C19' H19' 0.9300 . ?
C18 H18 0.9300 . ?
C18' H18' 0.9300 . ?
