#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210272.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_7210272
loop_
_publ_author_name
'Wang, Yu-Xian'
'Li, Zhong-Yi'
'Zhu, Jiang'
'Wang, Xiao-Qun'
'Xu, Ling-Ling'
'Lachgar, Abdessadek'
'Zhang, Jian-Jun'
_publ_section_title
;
 Four (5,5)-connected three-dimensional metal organic materials based on
 pentacarboxylate ligand: Synthesis, structures and characterization
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6395
_journal_paper_doi               10.1039/c3ce40599k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H13 Mn2 N6 O11'
_chemical_formula_weight         695.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.280(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.871(13)
_cell_length_b                   18.123(13)
_cell_length_c                   14.501(10)
_cell_measurement_reflns_used    3155
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.276
_cell_measurement_theta_min      2.165
_cell_volume                     4938(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12363
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0502
_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)+(0.0406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4763
_reflns_number_total             7476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40599k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7210272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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 0.15830(4) 0.28116(4) 0.39246(4) 0.0662(2) Uani 1 1 d . . .
Mn2 Mn 0.29445(4) 0.21883(5) 0.57412(4) 0.0780(3) Uani 1 1 d . . .
O1 O -0.03488(19) 0.2878(3) 0.6215(2) 0.1051(12) Uani 1 1 d . . .
O2 O -0.0943(2) 0.3031(4) 0.7339(2) 0.131(2) Uani 1 1 d . . .
O3 O 0.25216(15) 0.2874(3) 1.3219(2) 0.0924(11) Uani 1 1 d . . .
O4 O 0.3203(2) 0.2722(4) 1.4522(3) 0.164(3) Uani 1 1 d . . .
O5 O 0.5751(2) 0.1828(3) 1.4151(3) 0.1196(17) Uani 1 1 d . . .
O6 O 0.6256(2) 0.2579(3) 1.3289(3) 0.126(2) Uani 1 1 d . . .
O7 O 0.3421(2) 0.66786(19) 0.5977(2) 0.0814(10) Uani 1 1 d . . .
O8 O 0.2530(3) 0.6346(3) 0.4957(4) 0.168(3) Uani 1 1 d . . .
O9 O 0.17640(18) 0.3823(2) 0.4683(2) 0.0939(12) Uani 1 1 d . A .
O10 O 0.2137(2) 0.2997(2) 0.5711(3) 0.0972(12) Uani 1 1 d . A .
O11A O 0.249(3) 0.167(3) 0.700(3) 0.171(18) Uani 0.42(9) 1 d P A 1
O11B O 0.277(3) 0.132(4) 0.6796(19) 0.252(15) Uani 0.58(9) 1 d P A 2
N1 N 0.2916(2) 0.3832(3) 0.8769(3) 0.0870(14) Uani 1 1 d . . .
N2 N 0.32064(19) 0.3374(3) 1.0316(2) 0.0911(15) Uani 1 1 d . . .
N3 N 0.40987(19) 0.3947(2) 0.9485(2) 0.0704(11) Uani 1 1 d . . .
N4 N 0.2096(2) 0.3257(4) 0.9631(3) 0.133(3) Uani 1 1 d . . .
H4A H 0.2020 0.3088 1.0168 0.160 Uiso 1 1 calc R . .
N5 N 0.43908(19) 0.3509(3) 1.0932(2) 0.0801(13) Uani 1 1 d . . .
H5B H 0.4807 0.3669 1.0836 0.096 Uiso 1 1 calc R . .
N6 N 0.3789(2) 0.4428(2) 0.8055(2) 0.0727(12) Uani 1 1 d . . .
H6B H 0.4224 0.4573 0.8090 0.087 Uiso 1 1 calc R . .
C1 C 0.2758(2) 0.3486(4) 0.9545(3) 0.097(2) Uani 1 1 d . . .
C2 C 0.3866(2) 0.3628(3) 1.0222(3) 0.0777(15) Uani 1 1 d . . .
C3 C 0.3571(2) 0.4056(3) 0.8793(3) 0.0671(13) Uani 1 1 d . . .
C4 C 0.1494(3) 0.3252(5) 0.8954(3) 0.121(3) Uani 1 1 d . . .
C5 C 0.1561(3) 0.3178(6) 0.7985(4) 0.152(4) Uani 1 1 d . . .
H5A H 0.2006 0.3187 0.7759 0.182 Uiso 1 1 calc R . .
C6 C 0.0940(3) 0.3091(5) 0.7378(4) 0.142(4) Uani 1 1 d . . .
H6A H 0.0979 0.3016 0.6750 0.170 Uiso 1 1 calc R . .
C7 C 0.0276(3) 0.3116(5) 0.7701(3) 0.117(3) Uani 1 1 d . . .
C8 C 0.0243(3) 0.3062(7) 0.8641(4) 0.171(5) Uani 1 1 d . . .
H8A H -0.0192 0.3001 0.8884 0.205 Uiso 1 1 calc R . .
C9 C 0.0874(3) 0.3101(6) 0.9230(3) 0.163(5) Uani 1 1 d . . .
H9A H 0.0848 0.3012 0.9857 0.195 Uiso 1 1 calc R . .
C10 C -0.0381(4) 0.3031(5) 0.7079(3) 0.109(3) Uani 1 1 d . . .
C11 C 0.4341(2) 0.3162(3) 1.1795(3) 0.0706(14) Uani 1 1 d . . .
C12 C 0.3735(2) 0.3101(3) 1.2262(3) 0.0763(16) Uani 1 1 d . . .
H12A H 0.3303 0.3275 1.1984 0.092 Uiso 1 1 calc R . .
C13 C 0.3759(2) 0.2785(4) 1.3138(3) 0.0810(15) Uani 1 1 d . . .
C14 C 0.4393(2) 0.2511(3) 1.3542(3) 0.0827(18) Uani 1 1 d . . .
H14A H 0.4409 0.2286 1.4119 0.099 Uiso 1 1 calc R . .
C15 C 0.5013(2) 0.2569(3) 1.3089(3) 0.0715(15) Uani 1 1 d . . .
C16 C 0.4985(2) 0.2930(3) 1.2222(3) 0.0661(13) Uani 1 1 d . . .
H16A H 0.5401 0.3011 1.1940 0.079 Uiso 1 1 calc R . .
C17 C 0.3116(3) 0.2769(5) 1.3643(3) 0.105(2) Uani 1 1 d . . .
C18 C 0.5727(3) 0.2314(4) 1.3540(3) 0.0743(15) Uani 1 1 d . . .
C19 C 0.3349(2) 0.4594(3) 0.7227(3) 0.0645(13) Uani 1 1 d . . .
C20 C 0.3374(2) 0.5311(3) 0.6871(3) 0.0674(13) Uani 1 1 d . . .
H20A H 0.3651 0.5674 0.7181 0.081 Uiso 1 1 calc R . .
C21 C 0.2969(3) 0.5464(3) 0.6034(4) 0.0784(15) Uani 1 1 d . . .
C22 C 0.2536(3) 0.4916(3) 0.5588(3) 0.0701(14) Uani 1 1 d . . .
H22A H 0.2251 0.5031 0.5049 0.084 Uiso 1 1 calc R . .
C23 C 0.2531(2) 0.4236(3) 0.5926(3) 0.0650(12) Uani 1 1 d . A .
C24 C 0.2937(2) 0.4058(3) 0.6774(3) 0.0733(14) Uani 1 1 d . . .
H24A H 0.2923 0.3584 0.7018 0.088 Uiso 1 1 calc R . .
C25 C 0.2987(3) 0.6235(3) 0.5616(4) 0.0852(17) Uani 1 1 d . . .
C26 C 0.2107(3) 0.3656(4) 0.5409(3) 0.0758(15) Uani 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'
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
O7 Mn1 O3 95.48(18) 4_546 1_554
O7 Mn1 O2 103.8(2) 4_546 2_556
O3 Mn1 O2 90.42(15) 1_554 2_556
O7 Mn1 O9 144.81(14) 4_546 .
O3 Mn1 O9 95.75(16) 1_554 .
O2 Mn1 O9 109.3(2) 2_556 .
O7 Mn1 O1 92.73(18) 4_546 2_556
O3 Mn1 O1 145.86(12) 1_554 2_556
O2 Mn1 O1 55.44(15) 2_556 2_556
O9 Mn1 O1 96.37(15) . 2_556
O7 Mn1 C10 100.4(2) 4_546 2_556
O3 Mn1 C10 116.30(17) 1_554 2_556
O2 Mn1 C10 25.89(15) 2_556 2_556
O9 Mn1 C10 104.1(2) . 2_556
O1 Mn1 C10 29.58(16) 2_556 2_556
O8 Mn2 O6 149.6(2) 4_546 2_657
O8 Mn2 O4 93.0(3) 4_546 1_554
O6 Mn2 O4 101.6(2) 2_657 1_554
O8 Mn2 O10 103.33(19) 4_546 .
O6 Mn2 O10 104.69(19) 2_657 .
O4 Mn2 O10 83.5(2) 1_554 .
O8 Mn2 O11B 73.7(11) 4_546 .
O6 Mn2 O11B 85.6(8) 2_657 .
O4 Mn2 O11B 162.4(19) 1_554 .
O10 Mn2 O11B 110(2) . .
O8 Mn2 O11A 84.6(13) 4_546 .
O6 Mn2 O11A 84.5(8) 2_657 .
O4 Mn2 O11A 171.1(14) 1_554 .
O10 Mn2 O11A 88.7(18) . .
O11B Mn2 O11A 22.7(11) . .
O8 Mn2 C18 129.3(2) 4_546 2_657
O6 Mn2 C18 26.17(16) 2_657 2_657
O4 Mn2 C18 90.41(17) 1_554 2_657
O10 Mn2 C18 127.34(18) . 2_657
O11B Mn2 C18 89.3(12) . 2_657
O11A Mn2 C18 97.7(9) . 2_657
C10 O1 Mn1 87.7(3) . 2_556
C10 O2 Mn1 100.5(3) . 2_556
C17 O3 Mn1 120.4(3) . 1_556
C17 O4 Mn2 148.4(6) . 1_556
C18 O6 Mn2 103.3(4) . 2_657
C25 O7 Mn1 132.4(4) . 4_556
C25 O8 Mn2 139.5(5) . 4_556
C26 O9 Mn1 106.0(4) . .
C26 O10 Mn2 131.9(4) . .
C3 N1 C1 114.1(3) . .
C2 N2 C1 112.3(4) . .
C2 N3 C3 112.6(4) . .
C1 N4 C4 128.9(4) . .
C1 N4 H4A 115.5 . .
C4 N4 H4A 115.5 . .
C2 N5 C11 129.1(4) . .
C2 N5 H5B 115.5 . .
C11 N5 H5B 115.5 . .
C3 N6 C19 124.9(4) . .
C3 N6 H6B 117.5 . .
C19 N6 H6B 117.5 . .
N4 C1 N1 120.4(4) . .
N4 C1 N2 113.3(4) . .
N1 C1 N2 126.1(4) . .
N3 C2 N2 127.5(3) . .
N3 C2 N5 113.7(4) . .
N2 C2 N5 118.6(4) . .
N1 C3 N6 119.3(3) . .
N1 C3 N3 127.2(4) . .
N6 C3 N3 113.5(4) . .
C9 C4 C5 116.5(5) . .
C9 C4 N4 118.1(4) . .
C5 C4 N4 122.6(5) . .
C6 C5 C4 118.8(5) . .
C6 C5 H5A 120.6 . .
C4 C5 H5A 120.6 . .
C7 C6 C5 121.0(5) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C8 C7 C6 117.4(4) . .
C8 C7 C10 119.2(5) . .
C6 C7 C10 122.0(5) . .
C7 C8 C9 119.1(5) . .
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
C4 C9 C8 124.2(5) . .
C4 C9 H9A 117.9 . .
C8 C9 H9A 117.9 . .
O2 C10 O1 116.3(5) . .
O2 C10 C7 123.0(5) . .
O1 C10 C7 120.4(6) . .
O2 C10 Mn1 53.6(3) . 2_556
O1 C10 Mn1 62.7(3) . 2_556
C7 C10 Mn1 175.4(5) . 2_556
C16 C11 C12 119.3(4) . .
C16 C11 N5 114.0(4) . .
C12 C11 N5 126.5(4) . .
C11 C12 C13 121.4(4) . .
C11 C12 H12A 119.3 . .
C13 C12 H12A 119.3 . .
C14 C13 C12 119.4(4) . .
C14 C13 C17 120.3(4) . .
C12 C13 C17 120.2(4) . .
C13 C14 C15 120.4(4) . .
C13 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
C14 C15 C16 119.2(4) . .
C14 C15 C18 121.6(4) . .
C16 C15 C18 118.9(4) . .
C11 C16 C15 120.0(4) . .
C11 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
O3 C17 O4 122.1(5) . .
O3 C17 C13 119.8(4) . .
O4 C17 C13 117.7(4) . .
O6 C18 O5 121.6(5) . .
O6 C18 C15 118.7(5) . .
O5 C18 C15 119.7(5) . .
O6 C18 Mn2 50.5(3) . 2_657
O5 C18 Mn2 71.8(3) . 2_657
C15 C18 Mn2 166.8(5) . 2_657
C24 C19 C20 121.1(4) . .
C24 C19 N6 120.8(4) . .
C20 C19 N6 118.0(4) . .
C19 C20 C21 118.0(4) . .
C19 C20 H20A 121.0 . .
C21 C20 H20A 121.0 . .
C20 C21 C22 120.4(5) . .
C20 C21 C25 119.8(4) . .
C22 C21 C25 119.8(4) . .
C23 C22 C21 120.6(4) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C22 C23 C24 120.5(4) . .
C22 C23 C26 119.6(4) . .
C24 C23 C26 119.9(5) . .
C19 C24 C23 119.2(4) . .
C19 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
O7 C25 O8 127.5(5) . .
O7 C25 C21 117.8(4) . .
O8 C25 C21 114.6(5) . .
O9 C26 O10 122.2(5) . .
O9 C26 C23 118.6(6) . .
O10 C26 C23 119.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.058(4) 4_546
Mn1 O3 2.128(3) 1_554
Mn1 O2 2.137(3) 2_556
Mn1 O9 2.149(4) .
Mn1 O1 2.322(4) 2_556
Mn1 C10 2.611(6) 2_556
Mn2 O8 1.998(4) 4_546
Mn2 O6 2.090(3) 2_657
Mn2 O4 2.111(5) 1_554
Mn2 O10 2.112(4) .
Mn2 O11B 2.25(4) .
Mn2 O11A 2.29(3) .
Mn2 C18 2.636(5) 2_657
O1 C10 1.290(6) .
O1 Mn1 2.322(4) 2_556
O2 C10 1.159(7) .
O2 Mn1 2.137(3) 2_556
O3 C17 1.244(5) .
O3 Mn1 2.128(3) 1_556
O4 C17 1.272(6) .
O4 Mn2 2.111(5) 1_556
O5 C18 1.247(7) .
O6 C18 1.195(6) .
O6 Mn2 2.090(3) 2_657
O7 C25 1.231(6) .
O7 Mn1 2.058(4) 4_556
O8 C25 1.243(6) .
O8 Mn2 1.998(4) 4_556
O9 C26 1.222(5) .
O10 C26 1.272(7) .
N1 C3 1.298(6) .
N1 C1 1.346(6) .
N2 C2 1.346(6) .
N2 C1 1.354(5) .
N3 C2 1.324(6) .
N3 C3 1.361(5) .
N4 C1 1.333(6) .
N4 C4 1.431(5) .
N4 H4A 0.8600 .
N5 C2 1.378(5) .
N5 C11 1.411(6) .
N5 H5B 0.8600 .
N6 C3 1.359(6) .
N6 C19 1.428(5) .
N6 H6B 0.8600 .
C4 C9 1.299(7) .
C4 C5 1.430(7) .
C5 C6 1.407(7) .
C5 H5A 0.9300 .
C6 C7 1.378(8) .
C6 H6A 0.9300 .
C7 C8 1.374(8) .
C7 C10 1.472(7) .
C8 C9 1.402(7) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 Mn1 2.611(6) 2_556
C11 C16 1.378(6) .
C11 C12 1.386(7) .
C12 C13 1.390(6) .
C12 H12A 0.9300 .
C13 C14 1.375(6) .
C13 C17 1.474(7) .
C14 C15 1.397(7) .
C14 H14A 0.9300 .
C15 C16 1.414(6) .
C15 C18 1.514(6) .
C16 H16A 0.9300 .
C18 Mn2 2.636(5) 2_657
C19 C24 1.374(6) .
C19 C20 1.400(6) .
C20 C21 1.401(6) .
C20 H20A 0.9300 .
C21 C22 1.406(7) .
C21 C25 1.524(7) .
C22 C23 1.328(7) .
C22 H22A 0.9300 .
C23 C24 1.424(6) .
C23 C26 1.482(7) .
C24 H24A 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.277 0.056 -0.040 1374 353 ' '
2 -0.010 0.556 -0.009 1368 348 ' '
