#------------------------------------------------------------------------------
#$Date: 2017-07-05 00:16:54 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345866.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_4345866
loop_
_publ_author_name
'Ohtani, Ryo'
'Grosjean, Arnaud'
'Ishikawa, Ryuta'
'Yamamoto, Riho'
'Nakamura, Masaaki'
'Clegg, Jack K.'
'Hayami, Shinya'
_publ_section_title
;
 Zero in-Plane Thermal Expansion in Guest-Tunable 2D Coordination
 Polymers.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6225
_journal_page_last               6233
_journal_paper_doi               10.1021/acs.inorgchem.7b00282
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C38 H28 Mn3 N10 O4'
_chemical_formula_sum            'C38 H28 Mn3 N10 O4'
_chemical_formula_weight         853.52
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.405(4)
_cell_length_b                   14.405(4)
_cell_length_c                   18.418(5)
_cell_measurement_reflns_used    10139
_cell_measurement_temperature    400
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.00
_cell_volume                     3821.8(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      400
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12684
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_min         3.350
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0748P)²+2.8184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2250
_reflns_number_gt                1777
_reflns_number_total             2187
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic7b00282_si_010.cif
_cod_data_source_block           Ohtani7
_cod_depositor_comments
'Adding full bibliography for 4345866--4345871.cif.'
_cod_original_cell_volume        3821.6(18)
_cod_database_code               4345866
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 1/2-X,+Y,1/2+Z
6 +Y,+X,1/2+Z
7 +X,1/2-Y,1/2+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 1/2+Y,-X,-Z
11 1/2+X,1/2+Y,-Z
12 -Y,1/2+X,-Z
13 1/2+X,-Y,1/2-Z
14 -Y,-X,1/2-Z
15 -X,1/2+Y,1/2-Z
16 1/2+Y,1/2+X,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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.75 -0.25 0.82598(8) 0.0465(5) Uani 1 4 d .
Mn2 Mn 0.95052(5) 0.04948(5) 0.75 0.0533(4) Uani 1 8 d .
O1 O 0.9155(3) 0.1390(3) 0.8200(2) 0.0678(11) Uani 1 16 d .
N1 N 0.8531(4) -0.0607(4) 0.8013(4) 0.0905(19) Uani 1 16 d .
N2 N 0.75 -0.25 0.9076(5) 0.072(3) Uani 1 4 d .
N3 N 1.0524(4) 0.0025(4) 0.8125(3) 0.0752(15) Uani 1 16 d .
N4 N 0.75 -0.25 0.6991(8) 0.124(5) Uani 1 4 d .
C1 C 0.8148(4) -0.1295(4) 0.8110(3) 0.0605(15) Uani 1 16 d .
C2 C 0.9474(4) 0.1506(4) 0.8870(4) 0.0656(16) Uani 1 16 d .
C3 C 0.9058(5) 0.2178(4) 0.9317(4) 0.0713(18) Uani 1 16 d .
C4 C 0.9367(6) 0.2321(5) 1.0016(4) 0.085(2) Uani 1 16 d .
C5 C 1.0087(7) 0.1822(6) 1.0310(5) 0.105(3) Uani 1 16 d .
C6 C 1.0497(6) 0.1165(7) 0.9899(5) 0.109(3) Uani 1 16 d .
C7 C 1.0210(5) 0.0989(5) 0.9179(4) 0.0787(19) Uani 1 16 d .
C8 C 1.0701(5) 0.0285(5) 0.8773(4) 0.096(2) Uani 1 16 d .
C9 C 1.1113(7) -0.0669(7) 0.7770(5) 0.138(4) Uani 1 16 d .
C10 C 0.75 -0.25 0.6412(8) 0.081(4) Uani 1 4 d .
C11 C 0.75 -0.25 0.5646(11) 0.235(16) Uani 1 4 d .
H3 H 0.85686 0.25311 0.91383 0.0856 Uiso 1 16 calc R
H4 H 0.90768 0.27705 1.02993 0.1023 Uiso 1 16 calc R
H5 H 1.0287 0.19354 1.07817 0.1263 Uiso 1 16 calc R
H6 H 1.09804 0.08181 1.00955 0.1308 Uiso 1 16 calc R
H8 H 1.11933 -0.00072 0.9007 0.1146 Uiso 1 16 calc R
H9A H 1.166 -0.03658 0.75755 0.1652 Uiso 1 16 calc R
H9B H 1.13157 -0.11198 0.81275 0.1652 Uiso 1 16 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Mn1 N4 180.000(3) yes . .
N2 Mn1 C1 97.97(18) yes . .
N2 Mn1 C1 97.97(18) yes . 2_545
N2 Mn1 C1 97.97(18) yes . 3_645
N2 Mn1 C1 97.97(18) yes . 4_655
N4 Mn1 C1 82.03(18) yes . .
N4 Mn1 C1 82.03(18) yes . 2_545
N4 Mn1 C1 82.03(18) yes . 3_645
N4 Mn1 C1 82.03(18) yes . 4_655
C1 Mn1 C1 88.9(2) yes . 2_545
C1 Mn1 C1 164.1(3) yes . 3_645
C1 Mn1 C1 88.9(2) yes . 4_655
C1 Mn1 C1 88.9(2) yes 2_545 3_645
C1 Mn1 C1 164.1(3) yes 2_545 4_655
C1 Mn1 C1 88.9(2) yes 3_645 4_655
O1 Mn2 O1 95.84(18) yes . 14_666
O1 Mn2 N1 91.6(2) yes . .
O1 Mn2 N1 92.7(2) yes . 14_666
O1 Mn2 N3 92.0(2) yes . .
O1 Mn2 N3 172.0(2) yes . 14_666
O1 Mn2 N1 92.7(2) yes 14_666 .
O1 Mn2 N1 91.6(2) yes 14_666 14_666
O1 Mn2 N3 172.0(2) yes 14_666 .
O1 Mn2 N3 92.0(2) yes 14_666 14_666
N1 Mn2 N1 173.6(2) yes . 14_666
N1 Mn2 N3 88.7(2) yes . .
N1 Mn2 N3 86.4(2) yes . 14_666
N1 Mn2 N3 86.4(2) yes 14_666 .
N1 Mn2 N3 88.7(2) yes 14_666 14_666
N3 Mn2 N3 80.3(2) yes . 14_666
Mn2 O1 C2 128.9(4) yes . .
Mn2 N1 C1 160.9(6) yes . .
Mn2 N3 C8 126.1(5) yes . .
Mn2 N3 C9 113.7(5) yes . .
C8 N3 C9 120.1(6) yes . .
Mn1 N4 C10 180.000 yes . .
Mn1 C1 N1 178.7(6) yes . .
O1 C2 C3 118.9(5) yes . .
O1 C2 C7 124.5(6) yes . .
C3 C2 C7 116.6(6) yes . .
C2 C3 C4 120.9(6) yes . .
C3 C4 C5 122.2(7) yes . .
C4 C5 C6 118.6(8) yes . .
C5 C6 C7 121.6(8) yes . .
C2 C7 C6 120.1(7) yes . .
C2 C7 C8 121.9(7) yes . .
C6 C7 C8 117.9(7) yes . .
N3 C8 C7 126.3(7) yes . .
N3 C9 C9 112.3(8) yes . 14_666
N4 C10 C11 180.000(4) yes . .
C2 C3 H3 119.564 no . .
C4 C3 H3 119.556 no . .
C3 C4 H4 118.884 no . .
C5 C4 H4 118.891 no . .
C4 C5 H5 120.713 no . .
C6 C5 H5 120.721 no . .
C5 C6 H6 119.189 no . .
C7 C6 H6 119.194 no . .
N3 C8 H8 116.869 no . .
C7 C8 H8 116.870 no . .
N3 C9 H9A 109.149 no . .
N3 C9 H9B 109.149 no . .
C9 C9 H9A 109.140 no 14_666 .
C9 C9 H9B 109.136 no 14_666 .
H9A C9 H9B 107.872 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mn1 N2 1.503(9) yes .
Mn1 N4 2.337(15) yes .
Mn1 C1 1.990(6) yes .
Mn1 C1 1.990(6) yes 2_545
Mn1 C1 1.990(6) yes 3_645
Mn1 C1 1.990(6) yes 4_655
Mn2 O1 1.892(4) yes .
Mn2 O1 1.892(4) yes 14_666
Mn2 N1 2.320(6) yes .
Mn2 N1 2.320(6) yes 14_666
Mn2 N3 1.984(5) yes .
Mn2 N3 1.984(5) yes 14_666
O1 C2 1.327(8) yes .
N1 C1 1.148(8) yes .
N3 C8 1.278(10) yes .
N3 C9 1.465(11) yes .
N4 C10 1.07(2) yes .
C2 C3 1.404(9) yes .
C2 C7 1.415(9) yes .
C3 C4 1.378(10) yes .
C4 C5 1.372(12) yes .
C5 C6 1.348(12) yes .
C6 C7 1.413(11) yes .
C7 C8 1.444(10) yes .
C9 C9 1.343(13) yes 14_666
C10 C11 1.41(3) yes .
C3 H3 0.930 no .
C4 H4 0.930 no .
C5 H5 0.930 no .
C6 H6 0.930 no .
C8 H8 0.930 no .
C9 H9A 0.970 no .
C9 H9B 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Mn1 N1 3.138(6) no 2_545
Mn1 N1 3.138(6) no 3_645
Mn1 N1 3.138(6) no 4_655
Mn2 C1 3.425(6) no 14_666
Mn2 C2 2.914(7) no 14_666
Mn2 C7 3.331(8) no .
Mn2 C7 3.331(8) no 14_666
Mn2 C8 2.926(8) no 14_666
Mn2 C9 2.902(10) no 14_666
O1 C8 2.933(9) no .
N1 C9 3.478(11) no 14_666
N3 C2 2.954(8) no .
C2 C5 2.831(11) no .
C3 C6 2.752(11) no .
C4 C7 2.745(10) no .
C8 C9 3.483(12) no 14_666
N2 C11 2.89(2) no 5_655
C3 C4 3.567(10) no 10_567
C4 C3 3.567(10) no 12_647
C11 N2 2.89(2) no 5_654
Mn2 H9A 3.3452 no .
Mn2 H9A 3.3452 no 14_666
O1 H3 2.5300 no .
N1 H9A 3.2341 no 14_666
N3 H9A 2.7575 no 14_666
N3 H9B 3.1280 no 14_666
C1 H9A 3.4755 no 14_666
C2 H4 3.2515 no .
C2 H6 3.2836 no .
C2 H8 3.3087 no .
C3 H5 3.2454 no .
C4 H6 3.1798 no .
C5 H3 3.2372 no .
C6 H4 3.1745 no .
C6 H8 2.5607 no .
C7 H3 3.2450 no .
C7 H5 3.2537 no .
C8 H6 2.5848 no .
C8 H9A 2.7667 no .
C8 H9B 2.5088 no .
C9 H8 2.4729 no .
C11 H6 3.5392 no 14_666
H3 H4 2.2863 no .
H4 H5 2.2968 no .
H5 H6 2.2771 no .
H6 H8 2.3509 no .
H8 H9A 2.7695 no .
H8 H9B 2.2855 no .
H9A H9A 2.6511 no 14_666
H9A H9B 2.0382 no 14_666
H9B H9B 2.3456 no 14_666
O1 H4 3.4740 no 10_567
O1 H9A 3.1128 no 4_665
O1 H9B 3.3313 no 4_665
N1 H5 3.3895 no 9_757
N1 H5 3.2287 no 10_567
N1 H6 3.5675 no 9_757
N1 H9A 3.2252 no 13_456
N2 H5 3.3003 no 9_757
N2 H5 3.3003 no 10_567
N2 H5 3.3003 no 11_447
N2 H5 3.3003 no 12_637
C1 H5 3.1786 no 9_757
C1 H5 3.0535 no 10_567
C1 H9A 3.4506 no 13_456
C2 H4 3.0110 no 10_567
C2 H8 3.4066 no 4_665
C2 H9A 3.5664 no 4_665
C2 H9B 3.5283 no 4_665
C3 H4 2.6848 no 10_567
C3 H8 2.7645 no 4_665
C3 H9B 3.0941 no 4_665
C4 H3 3.3250 no 10_567
C4 H4 3.1109 no 10_567
C4 H6 3.2218 no 4_665
C4 H8 2.9751 no 4_665
C5 H6 3.3594 no 4_665
C5 H8 3.4376 no 9_757
C6 H6 3.5618 no 9_757
C6 H8 3.5728 no 9_757
C7 H6 3.3926 no 9_757
C8 H5 3.5954 no 9_757
C8 H6 3.5680 no 9_757
C9 H3 3.3727 no 2_645
C11 H6 3.5392 no 13_456
C11 H6 3.5392 no 15_746
C11 H6 3.5392 no 16_536
H3 C4 3.3250 no 12_647
H3 C9 3.3727 no 4_665
H3 H3 3.0799 no 3_655
H3 H4 2.7855 no 10_567
H3 H4 3.1227 no 12_647
H3 H8 2.7647 no 4_665
H3 H9A 3.4639 no 4_665
H3 H9B 2.5351 no 4_665
H4 O1 3.4740 no 12_647
H4 C2 3.0110 no 12_647
H4 C3 2.6848 no 12_647
H4 C4 3.1109 no 12_647
H4 H3 3.1227 no 10_567
H4 H3 2.7855 no 12_647
H4 H4 3.4405 no 10_567
H4 H4 3.4405 no 12_647
H4 H6 3.1096 no 4_665
H4 H8 3.1039 no 4_665
H5 N1 3.3895 no 9_757
H5 N1 3.2287 no 12_647
H5 N2 3.3003 no 9_757
H5 C1 3.1786 no 9_757
H5 C1 3.0535 no 12_647
H5 C8 3.5954 no 9_757
H5 H6 3.3460 no 4_665
H5 H8 3.5232 no 9_757
H5 H9A 3.4579 no 6_645
H5 H9B 3.2782 no 9_757
H6 N1 3.5675 no 9_757
H6 C4 3.2218 no 2_645
H6 C5 3.3594 no 2_645
H6 C6 3.5618 no 9_757
H6 C7 3.3926 no 9_757
H6 C8 3.5680 no 9_757
H6 C11 3.5392 no 13_556
H6 H4 3.1096 no 2_645
H6 H5 3.3460 no 2_645
H8 C2 3.4066 no 2_645
H8 C3 2.7645 no 2_645
H8 C4 2.9751 no 2_645
H8 C5 3.4376 no 9_757
H8 C6 3.5728 no 9_757
H8 H3 2.7647 no 2_645
H8 H4 3.1039 no 2_645
H8 H5 3.5232 no 9_757
H9A O1 3.1128 no 2_645
H9A N1 3.2252 no 13_556
H9A C1 3.4506 no 13_556
H9A C2 3.5664 no 2_645
H9A H3 3.4639 no 2_645
H9A H5 3.4579 no 6_644
H9B O1 3.3313 no 2_645
H9B C2 3.5283 no 2_645
H9B C3 3.0941 no 2_645
H9B H3 2.5351 no 2_645
H9B H5 3.2782 no 9_757
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Mn2 O1 C2 175.5(3) no . 14_666 14_666
O1 Mn2 O1 C2 175.5(3) no 14_666 . .
N1 Mn2 O1 C2 82.6(4) no . . .
N1 Mn2 O1 C2 -92.7(4) no 14_666 . .
O1 Mn2 N3 C8 4.8(4) no . . .
O1 Mn2 N3 C9 -173.8(3) no . . .
N3 Mn2 O1 C2 -6.2(4) no . . .
N1 Mn2 O1 C2 -92.7(4) no . 14_666 14_666
N1 Mn2 O1 C2 82.6(4) no 14_666 14_666 14_666
O1 Mn2 N3 C8 4.8(4) no 14_666 14_666 14_666
O1 Mn2 N3 C9 -173.8(3) no 14_666 14_666 14_666
N3 Mn2 O1 C2 -6.2(4) no 14_666 14_666 14_666
N1 Mn2 N3 C8 -86.8(5) no . . .
N1 Mn2 N3 C9 94.6(3) no . . .
N1 Mn2 N3 C8 97.4(5) no . 14_666 14_666
N1 Mn2 N3 C9 -81.2(3) no . 14_666 14_666
N1 Mn2 N3 C8 97.4(5) no 14_666 . .
N1 Mn2 N3 C9 -81.2(3) no 14_666 . .
N1 Mn2 N3 C8 -86.8(5) no 14_666 14_666 14_666
N1 Mn2 N3 C9 94.6(3) no 14_666 14_666 14_666
N3 Mn2 N3 C8 -173.3(5) no . 14_666 14_666
N3 Mn2 N3 C9 8.1(3) no . 14_666 14_666
N3 Mn2 N3 C8 -173.3(5) no 14_666 . .
N3 Mn2 N3 C9 8.1(3) no 14_666 . .
Mn2 O1 C2 C3 -175.1(3) no . . .
Mn2 O1 C2 C7 4.3(8) no . . .
Mn2 N3 C8 C7 -1.5(11) no . . .
Mn2 N3 C9 C9 -24.4(8) no . . 14_666
C8 N3 C9 C9 156.9(7) no . . 14_666
C9 N3 C8 C7 177.0(7) no . . .
O1 C2 C3 C4 179.9(5) no . . .
O1 C2 C7 C6 -179.8(5) no . . .
O1 C2 C7 C8 1.2(10) no . . .
C3 C2 C7 C6 -0.4(9) no . . .
C3 C2 C7 C8 -179.4(5) no . . .
C7 C2 C3 C4 0.5(9) no . . .
C2 C3 C4 C5 0.1(10) no . . .
C3 C4 C5 C6 -0.7(12) no . . .
C4 C5 C6 C7 0.8(13) no . . .
C5 C6 C7 C2 -0.2(12) no . . .
C5 C6 C7 C8 178.8(7) no . . .
C2 C7 C8 N3 -2.5(11) no . . .
C6 C7 C8 N3 178.5(7) no . . .
N3 C9 C9 N3 30.9(10) no . 14_666 14_666
