#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:38:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180442 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/11/7211179.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_7211179
loop_
_publ_author_name
'Yi, Fei-Yan'
'Dang, Song'
'Yang, Weiting'
'Sun, Zhong-Ming'
_publ_section_title
;
 Construction of porous Mn(ii)-based metal--organic frameworks by flexible
 hexacarboxylic acid and rigid coligands
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              8320
_journal_paper_doi               10.1039/c3ce41406j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C72 H56 Mn3 N4 O19'
_chemical_formula_weight         1446.03
_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                 100.091(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.643(9)
_cell_length_b                   10.850(5)
_cell_length_c                   34.239(15)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      1.21
_cell_volume                     8647(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15843
_diffrn_reflns_theta_full        22.41
_diffrn_reflns_theta_max         22.41
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0872
_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)+(0.1554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                3427
_reflns_number_total             5415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41406j.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211179
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
Mn1 Mn 0.75329(14) 0.2613(3) 1.00091(9) 0.0429(5) Uiso 0.50 1 d P
Mn2 Mn 1.17615(5) 1.02132(9) 0.99911(3) 0.0794(5) Uani 1 1 d .
N1 N 1.1083(3) 0.9785(6) 1.03428(17) 0.099(2) Uani 1 1 d .
N2 N 1.1312(4) 1.1954(7) 1.00618(18) 0.112(3) Uani 1 1 d .
C1 C 0.9226(3) 0.5118(7) 0.78020(19) 0.082(2) Uani 1 1 d .
C2 C 0.9559(4) 0.6096(7) 0.80444(18) 0.095(2) Uani 1 1 d .
H2A H 0.9812 0.6513 0.7892 0.115 Uiso 1 1 calc R
H2B H 0.9302 0.6700 0.8128 0.115 Uiso 1 1 calc R
C3 C 0.8823(4) 0.4492(8) 0.8043(2) 0.114(3) Uani 1 1 d .
H3A H 0.8586 0.3887 0.7882 0.137 Uiso 1 1 calc R
H3B H 0.9042 0.4078 0.8272 0.137 Uiso 1 1 calc R
C4 C 0.8870(4) 0.5764(7) 0.74500(18) 0.092(2) Uani 1 1 d .
H4A H 0.8602 0.6335 0.7538 0.111 Uiso 1 1 calc R
H4B H 0.9116 0.6219 0.7302 0.111 Uiso 1 1 calc R
C5 C 0.9623(3) 0.4204(7) 0.76815(19) 0.086(2) Uani 1 1 d .
H5A H 0.9826 0.3768 0.7911 0.103 Uiso 1 1 calc R
H5B H 0.9415 0.3611 0.7498 0.103 Uiso 1 1 calc R
C6 C 1.0209(4) 0.6196(10) 0.8640(2) 0.102(3) Uani 1 1 d .
C7 C 1.0277(4) 0.7459(9) 0.8616(2) 0.109(3) Uani 1 1 d .
H7A H 1.0079 0.7884 0.8399 0.131 Uiso 1 1 calc R
C8 C 1.0636(4) 0.8099(9) 0.8910(2) 0.105(3) Uani 1 1 d .
H8A H 1.0687 0.8947 0.8898 0.126 Uiso 1 1 calc R
C9 C 1.0918(3) 0.7383(13) 0.9229(2) 0.105(3) Uani 1 1 d .
C10 C 1.0848(5) 0.6135(13) 0.9229(3) 0.135(4) Uani 1 1 d .
H10A H 1.1054 0.5676 0.9435 0.162 Uiso 1 1 calc R
C11 C 1.0503(5) 0.5565(11) 0.8950(3) 0.127(3) Uani 1 1 d .
H11A H 1.0459 0.4715 0.8963 0.153 Uiso 1 1 calc R
C12 C 1.1281(5) 0.8106(18) 0.9530(3) 0.152(6) Uani 1 1 d .
C13 C 0.8246(5) 0.5252(10) 0.8490(3) 0.140(4) Uani 1 1 d .
C14 C 0.8046(6) 0.6275(10) 0.8642(4) 0.188(6) Uani 1 1 d .
H14A H 0.8067 0.7025 0.8514 0.225 Uiso 1 1 calc R
C15 C 0.7823(6) 0.6239(8) 0.8970(4) 0.186(7) Uani 1 1 d .
H15A H 0.7701 0.6957 0.9078 0.223 Uiso 1 1 calc R
C16 C 0.7774(5) 0.5126(7) 0.9145(2) 0.111(3) Uani 1 1 d .
C17 C 0.8004(4) 0.4129(7) 0.9012(2) 0.094(2) Uani 1 1 d .
H17A H 0.8005 0.3394 0.9153 0.113 Uiso 1 1 calc R
C18 C 0.8237(4) 0.4154(7) 0.8676(2) 0.099(3) Uani 1 1 d .
H18A H 0.8385 0.3445 0.8578 0.119 Uiso 1 1 calc R
C19 C 0.7496(5) 0.5132(8) 0.9496(3) 0.122(4) Uani 1 1 d .
C20 C 0.8329(4) 0.5093(8) 0.6847(2) 0.097(3) Uani 1 1 d .
C21 C 0.8129(5) 0.4132(8) 0.6627(3) 0.151(5) Uani 1 1 d .
H21A H 0.8179 0.3343 0.6734 0.181 Uiso 1 1 calc R
C22 C 0.7856(5) 0.4280(8) 0.6251(3) 0.137(4) Uani 1 1 d .
H22A H 0.7703 0.3597 0.6105 0.164 Uiso 1 1 calc R
C23 C 0.7801(3) 0.5424(7) 0.6080(2) 0.083(2) Uani 1 1 d .
C24 C 0.8008(3) 0.6382(7) 0.63041(19) 0.0783(19) Uani 1 1 d .
H24A H 0.7967 0.7167 0.6193 0.094 Uiso 1 1 calc R
C25 C 0.8280(3) 0.6263(7) 0.6690(2) 0.089(2) Uani 1 1 d .
H25A H 0.8425 0.6944 0.6839 0.107 Uiso 1 1 calc R
C26 C 0.7498(4) 0.5554(8) 0.5672(2) 0.089(2) Uani 1 1 d .
C27 C 1.0935(5) 0.8652(9) 1.0446(3) 0.118(3) Uani 1 1 d .
H27A H 1.1186 0.8008 1.0420 0.142 Uiso 1 1 calc R
C28 C 1.0446(7) 0.8376(13) 1.0587(4) 0.163(5) Uani 1 1 d .
H28A H 1.0372 0.7578 1.0663 0.196 Uiso 1 1 calc R
C29 C 1.0059(6) 0.9333(19) 1.0613(4) 0.172(5) Uani 1 1 d .
H29A H 0.9717 0.9194 1.0706 0.207 Uiso 1 1 calc R
C30 C 1.0201(6) 1.0477(16) 1.0498(4) 0.157(5) Uani 1 1 d .
H30A H 0.9945 1.1125 1.0503 0.189 Uiso 1 1 calc R
C31 C 1.0710(5) 1.0689(10) 1.0375(2) 0.113(3) Uani 1 1 d .
C32 C 1.1494(6) 1.3038(9) 0.9954(3) 0.144(4) Uani 1 1 d .
H32A H 1.1790 1.3048 0.9808 0.173 Uiso 1 1 calc R
C33 C 1.1273(9) 1.4131(12) 1.0044(4) 0.179(7) Uani 1 1 d .
H33A H 1.1410 1.4878 0.9966 0.215 Uiso 1 1 calc R
C34 C 1.0858(11) 1.4071(15) 1.0248(5) 0.215(10) Uani 1 1 d .
H34A H 1.0701 1.4811 1.0316 0.258 Uiso 1 1 calc R
C35 C 1.0627(7) 1.2974(14) 1.0373(3) 0.184(7) Uani 1 1 d .
H35A H 1.0326 1.2954 1.0515 0.221 Uiso 1 1 calc R
C36 C 1.0901(4) 1.1909(8) 1.0262(3) 0.104(3) Uani 1 1 d .
O1 O 0.9880(3) 0.5504(5) 0.83754(16) 0.120(2) Uani 1 1 d .
O2 O 0.8483(3) 0.5410(7) 0.81632(19) 0.155(3) Uani 1 1 d .
O3 O 0.8574(3) 0.4831(5) 0.72147(17) 0.124(2) Uani 1 1 d .
O4 O 1.0000 0.4873(7) 0.7500 0.107(2) Uani 1 2 d S
O5 O 1.1249(3) 0.9218(9) 0.95388(18) 0.135(3) Uani 1 1 d .
O6 O 1.1610(3) 0.7447(7) 0.97951(18) 0.138(3) Uani 1 1 d .
O7 O 0.7540(3) 0.4171(5) 0.97003(14) 0.118(2) Uani 1 1 d .
O8 O 0.7196(4) 0.5987(5) 0.95633(19) 0.150(3) Uani 1 1 d .
O9 O 0.7411(3) 0.6582(5) 0.55356(13) 0.1039(18) Uani 1 1 d .
O10 O 0.7335(3) 0.4583(5) 0.54878(15) 0.1053(18) 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
Mn1 Mn1 O7 130.8(14) 7_657 .
Mn1 Mn1 O6 120.6(14) 7_657 5_767
O7 Mn1 O6 95.9(3) . 5_767
Mn1 Mn1 O9 113.1(13) 7_657 6_566
O7 Mn1 O9 96.9(2) . 6_566
O6 Mn1 O9 90.5(3) 5_767 6_566
Mn1 Mn1 O6 52.8(13) 7_657 3_445
O7 Mn1 O6 89.6(3) . 3_445
O6 Mn1 O6 173.40(16) 5_767 3_445
O9 Mn1 O6 92.5(3) 6_566 3_445
Mn1 Mn1 O7 43.4(12) 7_657 7_657
O7 Mn1 O7 174.23(17) . 7_657
O6 Mn1 O7 88.6(3) 5_767 7_657
O9 Mn1 O7 86.7(2) 6_566 7_657
O6 Mn1 O7 85.8(3) 3_445 7_657
Mn1 Mn1 O9 59.9(13) 7_657 4_646
O7 Mn1 O9 88.5(2) . 4_646
O6 Mn1 O9 93.4(3) 5_767 4_646
O9 Mn1 O9 172.98(15) 6_566 4_646
O6 Mn1 O9 83.0(3) 3_445 4_646
O7 Mn1 O9 87.5(2) 7_657 4_646
O10 Mn2 O5 155.3(3) 8_566 .
O10 Mn2 O8 102.0(3) 8_566 3
O5 Mn2 O8 88.9(3) . 3
O10 Mn2 N2 94.6(2) 8_566 .
O5 Mn2 N2 107.3(3) . .
O8 Mn2 N2 92.2(3) 3 .
O10 Mn2 N1 90.5(3) 8_566 .
O5 Mn2 N1 85.0(3) . .
O8 Mn2 N1 161.6(3) 3 .
N2 Mn2 N1 73.2(3) . .
O10 Mn2 O7 87.2(2) 8_566 3
O5 Mn2 O7 81.0(2) . 3
O8 Mn2 O7 54.7(2) 3 3
N2 Mn2 O7 146.3(3) . 3
N1 Mn2 O7 140.5(2) . 3
O10 Mn2 C19 97.3(3) 8_566 3
O5 Mn2 C19 82.4(3) . 3
O8 Mn2 C19 26.9(2) 3 3
N2 Mn2 C19 119.0(3) . 3
N1 Mn2 C19 164.7(3) . 3
O7 Mn2 C19 28.0(2) 3 3
C31 N1 C27 116.4(9) . .
C31 N1 Mn2 116.2(6) . .
C27 N1 Mn2 125.6(5) . .
C36 N2 C32 119.6(8) . .
C36 N2 Mn2 116.8(6) . .
C32 N2 Mn2 123.0(8) . .
C5 C1 C2 109.6(7) . .
C5 C1 C4 112.4(6) . .
C2 C1 C4 106.2(6) . .
C5 C1 C3 109.9(6) . .
C2 C1 C3 109.6(6) . .
C4 C1 C3 108.9(7) . .
O1 C2 C1 106.4(6) . .
O2 C3 C1 106.9(7) . .
O3 C4 C1 105.9(6) . .
O4 C5 C1 105.4(6) . .
O1 C6 C11 114.3(10) . .
O1 C6 C7 125.7(7) . .
C11 C6 C7 120.0(10) . .
C6 C7 C8 121.1(8) . .
C7 C8 C9 115.6(9) . .
C10 C9 C8 120.4(9) . .
C10 C9 C12 126.4(11) . .
C8 C9 C12 113.1(12) . .
C11 C10 C9 122.2(10) . .
C10 C11 C6 120.5(11) . .
O5 C12 O6 124.2(14) . .
O5 C12 C9 121.7(11) . .
O6 C12 C9 114.0(14) . .
O2 C13 C14 116.3(9) . .
O2 C13 C18 123.1(9) . .
C14 C13 C18 120.5(8) . .
C15 C14 C13 121.6(8) . .
C14 C15 C16 118.5(9) . .
C17 C16 C15 120.0(7) . .
C17 C16 C19 123.6(7) . .
C15 C16 C19 116.2(7) . .
C16 C17 C18 121.6(6) . .
C13 C18 C17 117.3(8) . .
O8 C19 O7 121.6(8) . .
O8 C19 C16 121.3(8) . .
O7 C19 C16 116.8(8) . .
O8 C19 Mn2 51.6(4) . 3_445
O7 C19 Mn2 70.5(5) . 3_445
C16 C19 Mn2 165.5(9) . 3_445
O3 C20 C21 115.2(7) . .
O3 C20 C25 124.4(8) . .
C21 C20 C25 120.4(7) . .
C20 C21 C22 120.9(8) . .
C21 C22 C23 120.8(8) . .
C24 C23 C22 117.6(7) . .
C24 C23 C26 122.9(7) . .
C22 C23 C26 119.4(8) . .
C23 C24 C25 122.9(6) . .
C24 C25 C20 117.3(7) . .
O9 C26 O10 124.2(7) . .
O9 C26 C23 118.6(8) . .
O10 C26 C23 117.2(7) . .
N1 C27 C28 124.8(10) . .
C27 C28 C29 117.8(13) . .
C30 C29 C28 117.4(13) . .
C29 C30 C31 121.3(12) . .
N1 C31 C30 122.2(11) . .
N1 C31 C36 113.7(9) . .
C30 C31 C36 124.1(10) . .
N2 C32 C33 123.8(13) . .
C34 C33 C32 115.9(15) . .
C33 C34 C35 125.0(13) . .
C34 C35 C36 113.0(14) . .
N2 C36 C35 122.6(12) . .
N2 C36 C31 118.0(7) . .
C35 C36 C31 119.4(12) . .
C6 O1 C2 117.6(7) . .
C13 O2 C3 120.2(7) . .
C20 O3 C4 118.9(6) . .
C5 O4 C5 116.5(8) 2_756 .
C12 O5 Mn2 120.2(8) . .
C12 O6 Mn1 133.7(8) . 5_767
C12 O6 Mn1 128.9(9) . 3
Mn1 O6 Mn1 6.60(16) 5_767 3
C19 O7 Mn1 174.7(8) . .
C19 O7 Mn1 169.5(7) . 7_657
Mn1 O7 Mn1 5.77(17) . 7_657
C19 O7 Mn2 81.5(5) . 3_445
Mn1 O7 Mn2 95.5(2) . 3_445
Mn1 O7 Mn2 95.5(2) 7_657 3_445
C19 O8 Mn2 101.5(5) . 3_445
C26 O9 Mn1 133.1(4) . 6_565
C26 O9 Mn1 139.8(4) . 4_656
Mn1 O9 Mn1 7.02(15) 6_565 4_656
C26 O10 Mn2 116.1(5) . 8_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Mn1 0.292(6) 7_657
Mn1 O7 1.995(6) .
Mn1 O6 2.021(7) 5_767
Mn1 O9 2.068(6) 6_566
Mn1 O6 2.185(7) 3_445
Mn1 O7 2.197(6) 7_657
Mn1 O9 2.199(6) 4_646
Mn2 O10 1.993(6) 8_566
Mn2 O5 2.092(7) .
Mn2 O8 2.106(6) 3
Mn2 N2 2.201(6) .
Mn2 N1 2.217(7) .
Mn2 O7 2.510(6) 3
Mn2 C19 2.633(10) 3
N1 C31 1.336(10) .
N1 C27 1.342(10) .
N2 C36 1.286(12) .
N2 C32 1.327(12) .
C1 C5 1.473(10) .
C1 C2 1.485(10) .
C1 C4 1.515(9) .
C1 C3 1.525(10) .
C2 O1 1.404(8) .
C3 O2 1.386(10) .
C4 O3 1.402(9) .
C5 O4 1.380(7) .
C6 O1 1.320(10) .
C6 C11 1.349(11) .
C6 C7 1.383(11) .
C7 C8 1.383(12) .
C8 C9 1.409(12) .
C9 C10 1.364(13) .
C9 C12 1.452(17) .
C10 C11 1.298(14) .
C12 O5 1.209(16) .
C12 O6 1.301(12) .
C13 O2 1.347(9) .
C13 C14 1.347(13) .
C13 C18 1.354(11) .
C14 C15 1.321(12) .
C15 C16 1.362(10) .
C16 C17 1.326(10) .
C16 C19 1.466(11) .
C17 C18 1.362(9) .
C19 O8 1.215(10) .
C19 O7 1.250(9) .
C19 Mn2 2.633(10) 3_445
C20 O3 1.321(9) .
C20 C21 1.325(11) .
C20 C25 1.375(9) .
C21 C22 1.345(11) .
C22 C23 1.368(10) .
C23 C24 1.334(9) .
C23 C26 1.461(10) .
C24 C25 1.369(9) .
C26 O9 1.214(8) .
C26 O10 1.254(9) .
C27 C28 1.362(15) .
C28 C29 1.398(18) .
C29 C30 1.362(18) .
C30 C31 1.363(16) .
C31 C36 1.471(14) .
C32 C33 1.353(15) .
C33 C34 1.30(2) .
C34 C35 1.41(2) .
C35 C36 1.409(13) .
O4 C5 1.380(7) 2_756
O6 Mn1 2.021(7) 5_767
O6 Mn1 2.185(7) 3
O7 Mn1 2.197(6) 7_657
O7 Mn2 2.510(6) 3_445
O8 Mn2 2.106(5) 3_445
O9 Mn1 2.068(6) 6_565
O9 Mn1 2.199(6) 4_656
O10 Mn2 1.993(6) 8_465
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 0.166 -0.085 0.250 1509 502 ' '
2 0.160 -0.010 0.750 1509 503 ' '
