#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:08:28 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/98/4129800.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_4129800
loop_
_publ_author_name
'Foo, Maw Lin'
'Matsuda, Ryotaro'
'Hijikata, Yuh'
'Krishna, Rajamani'
'Sato, Hiroshi'
'Horike, Satoshi'
'Hori, Akihiro'
'Duan, Jingui'
'Sato, Yohei'
'Kubota, Yoshiki'
'Takata, Masaki'
'Kitagawa, Susumu'
_publ_section_title
;
 An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination
 Polymer for Selective Adsorption of CO2 over C2H2.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3022
_journal_page_last               3030
_journal_paper_doi               10.1021/jacs.5b10491
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C20 H14 Mn N2 O4'
_chemical_formula_sum            'C20 H14 Mn N2 O4'
_chemical_formula_weight         401.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                95.769(9)
_cell_angle_beta                 99.637(3)
_cell_angle_gamma                115.673(8)
_cell_formula_units_Z            2
_cell_length_a                   9.296(6)
_cell_length_b                   10.188(7)
_cell_length_c                   12.034(8)
_cell_measurement_reflns_used    2845
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6021
_cell_measurement_theta_min      3.1182
_cell_volume                     993.3(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7475
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0581
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                3406
_reflns_number_total             3994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b10491_si_002.cif
_cod_data_source_block           PCP1_degassed
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4129800
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
Mn1 Mn 0.96408(5) 0.11642(4) 0.13211(3) 0.02993(19) Uani 1 1 d .
N1 N 0.8154(3) 0.1492(3) -0.0226(2) 0.0372(6) Uani 1 1 d .
C6 C 0.5484(4) 0.1661(4) -0.3424(3) 0.0450(8) Uani 1 1 d .
H6 H 0.6054 0.2427 -0.3784 0.054 Uiso 1 1 calc R
C3 C 0.6361(4) 0.1601(4) -0.2313(3) 0.0411(7) Uani 1 1 d .
C4 C 0.5688(4) 0.0458(4) -0.1721(3) 0.0407(7) Uani 1 1 d .
H4 H 0.4623 -0.0297 -0.2016 0.049 Uiso 1 1 calc R
C5 C 0.6605(4) 0.0449(4) -0.0698(3) 0.0403(7) Uani 1 1 d .
H5 H 0.6126 -0.0320 -0.0314 0.048 Uiso 1 1 calc R
C7 C 0.3942(4) 0.0713(4) -0.3960(3) 0.0450(8) Uani 1 1 d .
H7 H 0.3376 -0.0046 -0.3593 0.054 Uiso 1 1 calc R
C2 C 0.7963(4) 0.2703(4) -0.1809(3) 0.0501(8) Uani 1 1 d .
H2 H 0.8462 0.3498 -0.2164 0.060 Uiso 1 1 calc R
C9 C 0.3696(4) 0.1879(4) -0.5688(3) 0.0510(9) Uani 1 1 d .
H9 H 0.4752 0.2651 -0.5401 0.061 Uiso 1 1 calc R
C8 C 0.3051(4) 0.0749(4) -0.5071(3) 0.0415(7) Uani 1 1 d .
C1 C 0.8798(4) 0.2606(4) -0.0786(3) 0.0480(8) Uani 1 1 d .
H1 H 0.9862 0.3350 -0.0468 0.058 Uiso 1 1 calc R
N2 N 0.1224(3) 0.0795(3) -0.7179(2) 0.0396(6) Uani 1 1 d .
C12 C 0.1468(4) -0.0358(4) -0.5567(3) 0.0514(9) Uani 1 1 d .
H12 H 0.0981 -0.1144 -0.5201 0.062 Uiso 1 1 calc R
C10 C 0.2766(4) 0.1848(4) -0.6719(3) 0.0494(8) Uani 1 1 d .
H10 H 0.3236 0.2601 -0.7119 0.059 Uiso 1 1 calc R
C11 C 0.0612(4) -0.0302(4) -0.6597(3) 0.0477(8) Uani 1 1 d .
H11 H -0.0445 -0.1064 -0.6905 0.057 Uiso 1 1 calc R
O1 O 0.8423(3) 0.1853(2) 0.25887(19) 0.0440(5) Uani 1 1 d .
O2 O 1.0794(3) 0.3548(2) 0.23683(19) 0.0438(5) Uani 1 1 d .
O3 O 1.1610(3) 0.1745(2) 0.0526(2) 0.0421(5) Uani 1 1 d .
C13 C 0.9659(4) 0.3111(3) 0.2902(2) 0.0371(6) Uani 1 1 d .
C14 C 0.9829(4) 0.4104(3) 0.3981(3) 0.0393(7) Uani 1 1 d .
C16 C 1.1375(4) 0.5139(4) 0.4620(3) 0.0511(9) Uani 1 1 d .
H16 H 1.2302 0.5231 0.4370 0.061 Uiso 1 1 calc R
C15 C 0.8450(4) 0.3957(4) 0.4365(3) 0.0535(9) Uani 1 1 d .
H15 H 0.7410 0.3256 0.3946 0.064 Uiso 1 1 calc R
C17 C 1.2354(3) 0.2029(3) -0.0257(2) 0.0323(6) Uani 1 1 d .
C18 C 1.3718(4) 0.3576(3) -0.0129(2) 0.0334(6) Uani 1 1 d .
C20 C 1.4730(4) 0.3893(3) -0.0903(3) 0.0396(7) Uani 1 1 d .
H20 H 1.4548 0.3151 -0.1506 0.048 Uiso 1 1 calc R
C19 C 1.3987(4) 0.4681(3) 0.0776(3) 0.0404(7) Uani 1 1 d .
H19 H 1.3316 0.4471 0.1294 0.049 Uiso 1 1 calc R
O4 O 1.2092(3) 0.1091(2) -0.11363(18) 0.0405(5) 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
O3 Mn1 O4 120.61(9) . 2_755
O3 Mn1 N1 89.65(10) . .
O4 Mn1 N1 92.91(9) 2_755 .
O3 Mn1 O1 148.62(8) . .
O4 Mn1 O1 90.33(9) 2_755 .
N1 Mn1 O1 94.18(10) . .
O3 Mn1 N2 87.55(10) . 1_656
O4 Mn1 N2 87.14(9) 2_755 1_656
N1 Mn1 N2 176.78(9) . 1_656
O1 Mn1 N2 89.04(10) . 1_656
O3 Mn1 O2 90.74(8) . .
O4 Mn1 O2 147.05(8) 2_755 .
N1 Mn1 O2 97.46(9) . .
O1 Mn1 O2 57.88(8) . .
N2 Mn1 O2 84.18(10) 1_656 .
O3 Mn1 C13 119.72(9) . .
O4 Mn1 C13 118.25(10) 2_755 .
N1 Mn1 C13 99.41(10) . .
O1 Mn1 C13 28.99(9) . .
N2 Mn1 C13 83.38(10) 1_656 .
O2 Mn1 C13 29.13(9) . .
C1 N1 C5 116.9(3) . .
C1 N1 Mn1 123.1(2) . .
C5 N1 Mn1 119.58(19) . .
C7 C6 C3 125.6(3) . .
C4 C3 C2 116.7(3) . .
C4 C3 C6 122.9(3) . .
C2 C3 C6 120.3(3) . .
C5 C4 C3 119.8(3) . .
N1 C5 C4 123.5(3) . .
C6 C7 C8 126.4(3) . .
C1 C2 C3 119.8(3) . .
C10 C9 C8 120.0(3) . .
C12 C8 C9 115.9(3) . .
C12 C8 C7 120.6(3) . .
C9 C8 C7 123.5(3) . .
N1 C1 C2 123.3(3) . .
C10 N2 C11 116.3(3) . .
C10 N2 Mn1 119.4(2) . 1_454
C11 N2 Mn1 123.3(2) . 1_454
C11 C12 C8 120.6(3) . .
N2 C10 C9 123.7(3) . .
N2 C11 C12 123.4(3) . .
C13 O1 Mn1 90.13(18) . .
C13 O2 Mn1 88.40(17) . .
C17 O3 Mn1 158.0(2) . .
O1 C13 O2 122.6(3) . .
O1 C13 C14 118.7(3) . .
O2 C13 C14 118.7(3) . .
O1 C13 Mn1 60.88(15) . .
O2 C13 Mn1 62.47(15) . .
C14 C13 Mn1 168.4(2) . .
C16 C14 C15 119.6(3) . .
C16 C14 C13 120.0(3) . .
C15 C14 C13 120.4(3) . .
C14 C16 C15 120.5(3) . 2_766
C14 C15 C16 119.9(3) . 2_766
O3 C17 O4 124.6(3) . .
O3 C17 C18 118.1(3) . .
O4 C17 C18 117.3(2) . .
C19 C18 C20 120.1(3) . .
C19 C18 C17 119.8(3) . .
C20 C18 C17 120.1(3) . .
C18 C20 C19 120.3(3) . 2_865
C18 C19 C20 119.6(3) . 2_865
C17 O4 Mn1 120.30(18) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.092(2) .
Mn1 O4 2.120(2) 2_755
Mn1 N1 2.270(3) .
Mn1 O1 2.270(2) .
Mn1 N2 2.300(3) 1_656
Mn1 O2 2.305(2) .
Mn1 C13 2.598(3) .
N1 C1 1.342(4) .
N1 C5 1.343(4) .
C6 C7 1.330(5) .
C6 C3 1.467(4) .
C3 C4 1.392(4) .
C3 C2 1.399(4) .
C4 C5 1.379(4) .
C7 C8 1.463(4) .
C2 C1 1.378(5) .
C9 C10 1.378(5) .
C9 C8 1.399(4) .
C8 C12 1.388(5) .
N2 C10 1.340(4) .
N2 C11 1.344(4) .
N2 Mn1 2.300(3) 1_454
C12 C11 1.376(5) .
O1 C13 1.259(4) .
O2 C13 1.265(4) .
O3 C17 1.245(4) .
C13 C14 1.505(4) .
C14 C16 1.387(5) .
C14 C15 1.388(5) .
C16 C15 1.395(5) 2_766
C15 C16 1.395(5) 2_766
C17 O4 1.265(3) .
C17 C18 1.507(4) .
C18 C19 1.390(4) .
C18 C20 1.395(4) .
C20 C19 1.397(4) 2_865
C19 C20 1.397(4) 2_865
O4 Mn1 2.120(2) 2_755
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Mn1 N1 C1 -40.0(3) . .
O4 Mn1 N1 C1 -160.6(3) 2_755 .
O1 Mn1 N1 C1 108.8(3) . .
N2 Mn1 N1 C1 -69.7(15) 1_656 .
O2 Mn1 N1 C1 50.7(3) . .
C13 Mn1 N1 C1 80.1(3) . .
O3 Mn1 N1 C5 132.2(2) . .
O4 Mn1 N1 C5 11.6(2) 2_755 .
O1 Mn1 N1 C5 -78.9(2) . .
N2 Mn1 N1 C5 102.5(14) 1_656 .
O2 Mn1 N1 C5 -137.1(2) . .
C13 Mn1 N1 C5 -107.7(2) . .
C7 C6 C3 C4 4.4(6) . .
C7 C6 C3 C2 -177.1(4) . .
C2 C3 C4 C5 -0.6(5) . .
C6 C3 C4 C5 177.9(3) . .
C1 N1 C5 C4 1.5(5) . .
Mn1 N1 C5 C4 -171.2(2) . .
C3 C4 C5 N1 -0.7(5) . .
C3 C6 C7 C8 -179.5(3) . .
C4 C3 C2 C1 1.0(5) . .
C6 C3 C2 C1 -177.6(3) . .
C10 C9 C8 C12 0.2(5) . .
C10 C9 C8 C7 -178.7(4) . .
C6 C7 C8 C12 176.5(4) . .
C6 C7 C8 C9 -4.7(6) . .
C5 N1 C1 C2 -1.1(5) . .
Mn1 N1 C1 C2 171.3(3) . .
C3 C2 C1 N1 -0.1(6) . .
C9 C8 C12 C11 -0.8(5) . .
C7 C8 C12 C11 178.1(4) . .
C11 N2 C10 C9 -2.4(5) . .
Mn1 N2 C10 C9 166.4(3) 1_454 .
C8 C9 C10 N2 1.5(6) . .
C10 N2 C11 C12 1.7(5) . .
Mn1 N2 C11 C12 -166.6(3) 1_454 .
C8 C12 C11 N2 -0.2(6) . .
O3 Mn1 O1 C13 -5.7(3) . .
O4 Mn1 O1 C13 165.14(19) 2_755 .
N1 Mn1 O1 C13 -101.92(19) . .
N2 Mn1 O1 C13 78.00(19) 1_656 .
O2 Mn1 O1 C13 -5.72(17) . .
O3 Mn1 O2 C13 -174.30(19) . .
O4 Mn1 O2 C13 -11.3(3) 2_755 .
N1 Mn1 O2 C13 96.0(2) . .
O1 Mn1 O2 C13 5.69(17) . .
N2 Mn1 O2 C13 -86.8(2) 1_656 .
O4 Mn1 O3 C17 81.3(5) 2_755 .
N1 Mn1 O3 C17 -11.8(5) . .
O1 Mn1 O3 C17 -109.3(5) . .
N2 Mn1 O3 C17 166.6(5) 1_656 .
O2 Mn1 O3 C17 -109.3(5) . .
C13 Mn1 O3 C17 -112.5(5) . .
Mn1 O1 C13 O2 10.5(3) . .
Mn1 O1 C13 C14 -166.7(3) . .
Mn1 O2 C13 O1 -10.4(3) . .
Mn1 O2 C13 C14 166.9(3) . .
O3 Mn1 C13 O1 176.58(17) . .
O4 Mn1 C13 O1 -16.9(2) 2_755 .
N1 Mn1 C13 O1 81.56(19) . .
N2 Mn1 C13 O1 -100.07(19) 1_656 .
O2 Mn1 C13 O1 170.0(3) . .
O3 Mn1 C13 O2 6.6(2) . .
O4 Mn1 C13 O2 173.06(17) 2_755 .
N1 Mn1 C13 O2 -88.46(19) . .
O1 Mn1 C13 O2 -170.0(3) . .
N2 Mn1 C13 O2 89.91(19) 1_656 .
O3 Mn1 C13 C14 -92.2(11) . .
O4 Mn1 C13 C14 74.3(11) 2_755 .
N1 Mn1 C13 C14 172.8(11) . .
O1 Mn1 C13 C14 91.2(11) . .
N2 Mn1 C13 C14 -8.8(11) 1_656 .
O2 Mn1 C13 C14 -98.8(11) . .
O1 C13 C14 C16 152.1(3) . .
O2 C13 C14 C16 -25.2(5) . .
Mn1 C13 C14 C16 67.3(12) . .
O1 C13 C14 C15 -25.6(5) . .
O2 C13 C14 C15 157.1(3) . .
Mn1 C13 C14 C15 -110.4(11) . .
C15 C14 C16 C15 -0.8(6) . 2_766
C13 C14 C16 C15 -178.6(3) . 2_766
C16 C14 C15 C16 0.8(6) . 2_766
C13 C14 C15 C16 178.6(3) . 2_766
Mn1 O3 C17 O4 -67.3(6) . .
Mn1 O3 C17 C18 115.7(5) . .
O3 C17 C18 C19 -7.3(4) . .
O4 C17 C18 C19 175.5(3) . .
O3 C17 C18 C20 171.4(3) . .
O4 C17 C18 C20 -5.9(4) . .
C19 C18 C20 C19 -0.2(6) . 2_865
C17 C18 C20 C19 -178.9(3) . 2_865
C20 C18 C19 C20 0.2(5) . 2_865
C17 C18 C19 C20 178.9(3) . 2_865
O3 C17 O4 Mn1 -2.8(4) . 2_755
C18 C17 O4 Mn1 174.20(17) . 2_755
