#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205697.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_7205697
loop_
_publ_author_name
'Li, Baiyan'
'Zhang, Yiming'
'Li, Guanghua'
'Liu, Dan'
'Chen, Yan'
'Hu, Weiwei'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Design and construction of coordination polymers by
 2,2′-dinitro-4,4′-biphenyldicarboxylate and
 imidazole-based ligands: diverse structures based on different metal
 ions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2457
_journal_paper_doi               10.1039/c0ce00682c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C38 H26 Mn2 N8 O16'
_chemical_formula_sum            'C38 H26 Mn2 N8 O16'
_chemical_formula_weight         960.55
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.249(4)
_cell_length_b                   7.6441(15)
_cell_length_c                   26.522(5)
_cell_measurement_reflns_used    4428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.07
_cell_volume                     3902.5(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35781
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0508
_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)+(0.0314P)²+8.9717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3536
_reflns_number_total             4428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00682c.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        3902.4(13)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7205697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.19805(2) 0.27632(5) 0.020216(15) 0.01060(12) Uani 1 1 d . . .
O1 O 0.16877(11) 0.0927(3) 0.07784(7) 0.0191(4) Uani 1 1 d . . .
O2 O 0.20951(10) -0.1729(3) 0.05771(7) 0.0171(4) Uani 1 1 d . . .
O3 O 0.17210(10) -0.6101(3) 0.46050(7) 0.0152(4) Uani 1 1 d . . .
O4 O 0.27503(10) -0.4753(3) 0.46383(7) 0.0150(4) Uani 1 1 d . . .
O5 O 0.09914(11) 0.0208(3) 0.30600(7) 0.0244(5) Uani 1 1 d . . .
O6 O 0.12291(11) 0.2286(3) 0.25287(8) 0.0212(5) Uani 1 1 d . . .
O7 O 0.00451(13) -0.4504(5) 0.33564(10) 0.0678(12) Uani 1 1 d . . .
O8 O 0.03646(11) -0.3704(4) 0.26180(8) 0.0354(6) Uani 1 1 d . . .
N1 N 0.12057(12) 0.0730(3) 0.26489(8) 0.0157(5) Uani 1 1 d . . .
N2 N 0.04905(13) -0.4009(4) 0.30590(9) 0.0266(6) Uani 1 1 d . . .
N3 N 0.10997(12) 0.4277(3) 0.04533(9) 0.0153(5) Uani 1 1 d . . .
N4 N 0.03736(12) 0.6491(3) 0.05579(9) 0.0160(5) Uani 1 1 d . . .
C1 C 0.16109(14) -0.2277(4) 0.24313(10) 0.0142(6) Uani 1 1 d . . .
C2 C 0.14454(13) -0.0583(4) 0.22807(10) 0.0127(6) Uani 1 1 d . . .
C3 C 0.15035(13) -0.0044(4) 0.17807(10) 0.0132(6) Uani 1 1 d . . .
H3 H 0.1400 0.1104 0.1692 0.080 Uiso 1 1 calc . . .
C4 C 0.17167(13) -0.1232(4) 0.14159(10) 0.0118(5) Uani 1 1 d . . .
C5 C 0.18550(14) -0.2962(4) 0.15541(10) 0.0167(6) Uani 1 1 d . . .
H5 H 0.1980 -0.3776 0.1310 0.080 Uiso 1 1 calc . . .
C6 C 0.18058(15) -0.3470(4) 0.20561(11) 0.0178(6) Uani 1 1 d . . .
H6 H 0.1904 -0.4621 0.2144 0.080 Uiso 1 1 calc . . .
C7 C 0.18383(13) -0.0629(4) 0.08798(10) 0.0126(6) Uani 1 1 d . . .
C8 C 0.16958(14) -0.2872(4) 0.29673(10) 0.0137(6) Uani 1 1 d . . .
C9 C 0.11989(14) -0.3764(4) 0.32531(10) 0.0162(6) Uani 1 1 d . . .
C10 C 0.13431(14) -0.4419(4) 0.37291(10) 0.0161(6) Uani 1 1 d . . .
H10 H 0.0999 -0.4993 0.3911 0.080 Uiso 1 1 calc . . .
C11 C 0.20028(14) -0.4218(3) 0.39348(10) 0.0122(5) Uani 1 1 d . . .
C12 C 0.25044(14) -0.3300(4) 0.36628(9) 0.0126(5) Uani 1 1 d . . .
H12 H 0.2945 -0.3136 0.3799 0.080 Uiso 1 1 calc . . .
C13 C 0.23483(14) -0.2629(4) 0.31881(10) 0.0140(6) Uani 1 1 d . . .
H13 H 0.2686 -0.2005 0.3014 0.080 Uiso 1 1 calc . . .
C14 C 0.21749(14) -0.5065(3) 0.44330(10) 0.0113(5) Uani 1 1 d . . .
C15 C 0.08924(14) 0.5815(4) 0.02749(11) 0.0166(6) Uani 1 1 d . . .
H15 H 0.1080 0.6357 -0.0008 0.080 Uiso 1 1 calc . . .
C16 C 0.06866(16) 0.3953(4) 0.08738(11) 0.0211(7) Uani 1 1 d . . .
H16 H 0.0711 0.2962 0.1076 0.080 Uiso 1 1 calc . . .
C17 C 0.02423(16) 0.5313(4) 0.09415(11) 0.0226(7) Uani 1 1 d . . .
H17 H -0.0086 0.5429 0.1196 0.080 Uiso 1 1 calc . . .
C18 C 0.00216(15) 0.8195(4) 0.05006(11) 0.0194(6) Uani 1 1 d . . .
H18A H 0.0143 0.8934 0.0785 0.080 Uiso 1 1 calc . . .
H18B H -0.0477 0.8011 0.0509 0.080 Uiso 1 1 calc . . .
C19 C 0.02074(15) 0.9138(4) 0.00186(11) 0.0187(6) Uani 1 1 d . . .
H19A H 0.0101 0.8400 -0.0269 0.080 Uiso 1 1 calc . . .
H19B H 0.0701 0.9389 0.0014 0.080 Uiso 1 1 calc . . .
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
O2 Mn1 O3 132.96(8) 8_665 7 ?
O2 Mn1 O1 90.36(8) 8_665 . ?
O3 Mn1 O1 94.54(8) 7 . ?
O2 Mn1 N3 115.19(8) 8_665 . ?
O3 Mn1 N3 111.83(8) 7 . ?
O1 Mn1 N3 85.69(8) . . ?
O2 Mn1 O4 89.69(8) 8_665 2_554 ?
O3 Mn1 O4 87.78(8) 7 2_554 ?
O1 Mn1 O4 176.78(8) . 2_554 ?
N3 Mn1 O4 91.39(8) . 2_554 ?
C7 O1 Mn1 135.34(18) . . ?
C7 O2 Mn1 139.86(18) . 8_655 ?
C14 O3 Mn1 119.26(17) . 7_556 ?
C14 O4 Mn1 129.40(17) . 2 ?
O6 N1 O5 123.6(2) . . ?
O6 N1 C2 118.3(2) . . ?
O5 N1 C2 118.0(2) . . ?
O8 N2 O7 122.6(3) . . ?
O8 N2 C9 119.8(2) . . ?
O7 N2 C9 117.6(2) . . ?
C15 N3 C16 105.7(2) . . ?
C15 N3 Mn1 126.90(19) . . ?
C16 N3 Mn1 126.92(19) . . ?
C15 N4 C17 107.2(2) . . ?
C15 N4 C18 128.3(2) . . ?
C17 N4 C18 124.5(2) . . ?
C2 C1 C6 117.6(2) . . ?
C2 C1 C8 125.3(3) . . ?
C6 C1 C8 116.5(2) . . ?
C1 C2 C3 122.0(3) . . ?
C1 C2 N1 121.0(2) . . ?
C3 C2 N1 117.0(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 C7 120.1(2) . . ?
C5 C4 C7 120.3(2) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
O1 C7 O2 125.9(3) . . ?
O1 C7 C4 117.1(2) . . ?
O2 C7 C4 117.1(2) . . ?
C13 C8 C9 116.9(2) . . ?
C13 C8 C1 117.0(2) . . ?
C9 C8 C1 125.9(2) . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 N2 117.3(2) . . ?
C8 C9 N2 120.5(2) . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 C14 119.8(2) . . ?
C12 C11 C14 121.1(2) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
O4 C14 O3 124.9(2) . . ?
O4 C14 C11 119.4(2) . . ?
O3 C14 C11 115.7(2) . . ?
N3 C15 N4 111.2(2) . . ?
N3 C15 H15 124.4 . . ?
N4 C15 H15 124.4 . . ?
C17 C16 N3 109.3(3) . . ?
C17 C16 H16 125.4 . . ?
N3 C16 H16 125.4 . . ?
C16 C17 N4 106.6(2) . . ?
C16 C17 H17 126.7 . . ?
N4 C17 H17 126.7 . . ?
N4 C18 C19 113.5(2) . . ?
N4 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N4 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C19 109.8(3) . 5_575 ?
C18 C19 H19A 109.7 . . ?
C19 C19 H19A 109.7 5_575 . ?
C18 C19 H19B 109.7 . . ?
C19 C19 H19B 109.7 5_575 . ?
H19A C19 H19B 108.2 . . ?
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 O2 2.0749(19) 8_665 ?
Mn1 O3 2.0908(19) 7 ?
Mn1 O1 2.150(2) . ?
Mn1 N3 2.158(2) . ?
Mn1 O4 2.1949(19) 2_554 ?
O1 C7 1.254(3) . ?
O2 C7 1.263(3) . ?
O2 Mn1 2.0749(19) 8_655 ?
O3 C14 1.265(3) . ?
O3 Mn1 2.0908(19) 7_556 ?
O4 C14 1.257(3) . ?
O4 Mn1 2.1949(19) 2 ?
O5 N1 1.232(3) . ?
O6 N1 1.232(3) . ?
O7 N2 1.225(3) . ?
O8 N2 1.217(3) . ?
N1 C2 1.475(3) . ?
N2 C9 1.469(4) . ?
N3 C15 1.329(4) . ?
N3 C16 1.392(4) . ?
N4 C15 1.352(4) . ?
N4 C17 1.382(4) . ?
N4 C18 1.476(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.401(4) . ?
C1 C8 1.501(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 C7 1.513(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C13 1.398(4) . ?
C8 C9 1.398(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(4) . ?
C11 C14 1.508(4) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.358(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.510(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C19 1.544(6) 5_575 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
