#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:16:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179658 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511183.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_4511183
loop_
_publ_author_name
'Mukherjee, Sudarshana'
'Lan, Yanhua'
'Kostakis, George E.'
'Clérac, Rodolphe'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Influence of Water Ligands on Structural Diversity: From a
 One-Dimensional Linear Coordination Polymer to Three-Dimensional
 Ferrimagnetic Diamondoid Metal−Organic Frameworks
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              577
_journal_paper_doi               10.1021/cg800879c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C53 H51 Mn3 N4 O14'
_chemical_formula_weight         1132.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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                   18.9660(7)
_cell_length_b                   18.9660(7)
_cell_length_c                   13.9262(10)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.81
_cell_volume                     5009.4(4)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.8218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.411
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0582
_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)+(0.0737P)²+17.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                4452
_reflns_number_total             4687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800879c_si_001.cif
_cod_data_source_block           msa262
_cod_database_code               4511183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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 0.50144(4) 0.24147(4) 0.33684(6) 0.03191(19) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 0.18168(8) 0.0378(3) Uani 1 2 d S . .
O1 O 0.47212(19) 0.18628(18) 0.2306(2) 0.0364(8) Uani 1 1 d . . .
C1 C 0.4653(2) 0.2071(3) 0.1402(3) 0.0303(10) Uani 1 1 d . . .
C2 C 0.4694(2) 0.2777(3) 0.1089(3) 0.0330(11) Uani 1 1 d . A .
C3 C 0.4576(3) 0.2920(3) 0.0120(4) 0.0434(13) Uani 1 1 d . . .
H3A H 0.4589 0.3396 -0.0091 0.052 Uiso 1 1 calc R . .
C4 C 0.4442(3) 0.2400(3) -0.0541(4) 0.0466(14) Uani 1 1 d . . .
H4A H 0.4371 0.2517 -0.1198 0.056 Uiso 1 1 calc R . .
C5 C 0.4412(3) 0.1702(3) -0.0244(4) 0.0459(13) Uani 1 1 d . . .
C6 C 0.4513(3) 0.1549(3) 0.0716(4) 0.0416(12) Uani 1 1 d . . .
H6A H 0.4487 0.1072 0.0919 0.050 Uiso 1 1 calc R . .
C7 C 0.4848(2) 0.3375(3) 0.1751(4) 0.0342(10) Uani 1 1 d . . .
O2 O 0.49811(18) 0.32781(17) 0.2627(3) 0.0368(8) Uani 1 1 d . A .
O3 O 0.4845(3) 0.3983(2) 0.1396(3) 0.0611(12) Uani 1 1 d . A .
C8 C 0.4264(4) 0.1120(4) -0.0971(5) 0.069(2) Uani 1 1 d . . .
H8A H 0.4261 0.0663 -0.0644 0.104 Uiso 1 1 calc R . .
H8B H 0.4632 0.1122 -0.1465 0.104 Uiso 1 1 calc R . .
H8C H 0.3804 0.1202 -0.1272 0.104 Uiso 1 1 calc R . .
O4 O 0.53011(18) 0.29450(18) 0.4426(3) 0.0382(8) Uani 1 1 d . . .
C9 C 0.5351(2) 0.2740(3) 0.5338(4) 0.0345(11) Uani 1 1 d . . .
C10 C 0.5297(2) 0.2037(3) 0.5654(4) 0.0353(11) Uani 1 1 d . . .
C11 C 0.5401(2) 0.1890(3) 0.6643(4) 0.0384(11) Uani 1 1 d . . .
H11A H 0.5379 0.1415 0.6855 0.046 Uiso 1 1 calc R . .
C12 C 0.5531(3) 0.2403(3) 0.7293(4) 0.0470(14) Uani 1 1 d . . .
H12A H 0.5598 0.2285 0.7950 0.056 Uiso 1 1 calc R . .
C13 C 0.5564(3) 0.3106(3) 0.6999(4) 0.0457(14) Uani 1 1 d . . .
C14 C 0.5486(3) 0.3271(3) 0.6030(4) 0.0426(13) Uani 1 1 d . . .
H14A H 0.5523 0.3748 0.5829 0.051 Uiso 1 1 calc R . .
C15 C 0.5149(2) 0.1438(3) 0.5004(4) 0.0347(11) Uani 1 1 d . . .
O5 O 0.50550(18) 0.15413(17) 0.4101(3) 0.0353(8) Uani 1 1 d . . .
O6 O 0.5131(2) 0.08233(19) 0.5330(3) 0.0438(9) Uani 1 1 d . . .
C16 C 0.5693(4) 0.3690(4) 0.7719(5) 0.0660(19) Uani 1 1 d . . .
H16A H 0.5699 0.4145 0.7386 0.099 Uiso 1 1 calc R . .
H16B H 0.6148 0.3614 0.8036 0.099 Uiso 1 1 calc R . .
H16C H 0.5316 0.3689 0.8200 0.099 Uiso 1 1 calc R . .
N1 N 0.6167(2) 0.2277(2) 0.2902(3) 0.0352(9) Uani 1 1 d . . .
C17 C 0.6467(3) 0.1645(3) 0.2772(4) 0.0380(11) Uani 1 1 d . . .
H17A H 0.6189 0.1237 0.2884 0.046 Uiso 1 1 calc R . .
C18 C 0.7153(3) 0.1554(3) 0.2485(4) 0.0406(12) Uani 1 1 d . . .
H18A H 0.7345 0.1095 0.2411 0.049 Uiso 1 1 calc R . .
C19 C 0.7562(3) 0.2149(3) 0.2305(4) 0.0406(12) Uani 1 1 d . . .
H19A H 0.8034 0.2106 0.2084 0.049 Uiso 1 1 calc R . .
C20 C 0.7264(3) 0.2807(3) 0.2457(4) 0.0364(11) Uani 1 1 d . . .
H20A H 0.7533 0.3224 0.2360 0.044 Uiso 1 1 calc R . .
C21 C 0.6571(3) 0.2847(3) 0.2751(4) 0.0339(10) Uani 1 1 d . . .
H21A H 0.6371 0.3300 0.2852 0.041 Uiso 1 1 calc R . .
N2 N 0.3869(2) 0.2622(2) 0.3822(3) 0.0334(9) Uani 1 1 d . . .
C22 C 0.3413(3) 0.2087(2) 0.3954(3) 0.0335(10) Uani 1 1 d . . .
H22A H 0.3574 0.1619 0.3847 0.040 Uiso 1 1 calc R . .
C23 C 0.2720(3) 0.2188(2) 0.4240(3) 0.0336(11) Uani 1 1 d . . .
H23A H 0.2416 0.1796 0.4336 0.040 Uiso 1 1 calc R . .
C24 C 0.2482(3) 0.2857(3) 0.4380(4) 0.0394(11) Uani 1 1 d . . .
H24A H 0.2008 0.2939 0.4568 0.047 Uiso 1 1 calc R . .
C25 C 0.2942(3) 0.3419(3) 0.4245(4) 0.0383(11) Uani 1 1 d . . .
H25A H 0.2791 0.3890 0.4347 0.046 Uiso 1 1 calc R . .
C26 C 0.3622(3) 0.3273(3) 0.3959(4) 0.0387(12) Uani 1 1 d . . .
H26A H 0.3933 0.3658 0.3853 0.046 Uiso 1 1 calc R . .
O7 O 0.4567(3) 0.5120(4) 0.0301(5) 0.0377(16) Uani 0.50 1 d PD A -1
H7 H 0.411(2) 0.491(3) 0.009(4) 0.045 Uiso 1 1 d D B -1
C27 C 0.5000 0.5000 -0.0416(5) 0.058(3) Uani 1 2 d S . .
H27A H 0.5268 0.4568 -0.0290 0.087 Uiso 0.50 1 calc PR A .
H27B H 0.5326 0.5398 -0.0482 0.087 Uiso 0.50 1 calc PR . .
H27C H 0.4729 0.4945 -0.1011 0.087 Uiso 0.50 1 calc PR . .
O21 O 0.4988(5) 0.4506(6) 0.4612(7) 0.077(3) Uani 0.50 1 d P . .
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
O4 Mn1 O1 179.08(17) . .
O4 Mn1 O2 88.54(16) . .
O1 Mn1 O2 92.36(16) . .
O4 Mn1 O5 91.92(16) . .
O1 Mn1 O5 87.17(15) . .
O2 Mn1 O5 179.27(17) . .
O4 Mn1 N1 90.41(15) . .
O1 Mn1 N1 89.75(15) . .
O2 Mn1 N1 88.64(15) . .
O5 Mn1 N1 90.79(15) . .
O4 Mn1 N2 88.07(15) . .
O1 Mn1 N2 91.82(15) . .
O2 Mn1 N2 88.33(15) . .
O5 Mn1 N2 92.24(14) . .
N1 Mn1 N2 176.65(15) . .
O3 Mn2 O3 146.5(3) . 6_554
O3 Mn2 O6 101.33(19) . 7_544
O3 Mn2 O6 100.79(17) 6_554 7_544
O3 Mn2 O6 100.79(17) . 4_564
O3 Mn2 O6 101.32(19) 6_554 4_564
O6 Mn2 O6 96.5(2) 7_544 4_564
O3 Mn2 O7 77.0(2) . .
O3 Mn2 O7 72.0(2) 6_554 .
O6 Mn2 O7 109.9(2) 7_544 .
O6 Mn2 O7 153.52(19) 4_564 .
O3 Mn2 O7 72.0(2) . 6_554
O3 Mn2 O7 77.0(2) 6_554 6_554
O6 Mn2 O7 153.52(19) 7_544 6_554
O6 Mn2 O7 109.9(2) 4_564 6_554
O7 Mn2 O7 44.0(3) . 6_554
C1 O1 Mn1 127.3(3) . .
O1 C1 C6 117.1(5) . .
O1 C1 C2 124.8(4) . .
C6 C1 C2 118.0(4) . .
C3 C2 C1 118.4(5) . .
C3 C2 C7 118.8(5) . .
C1 C2 C7 122.8(4) . .
C4 C3 C2 122.7(6) . .
C4 C3 H3A 118.7 . .
C2 C3 H3A 118.7 . .
C3 C4 C5 119.5(5) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C6 C5 C4 118.8(5) . .
C6 C5 C8 121.1(6) . .
C4 C5 C8 120.0(5) . .
C5 C6 C1 122.6(5) . .
C5 C6 H6A 118.7 . .
C1 C6 H6A 118.7 . .
O3 C7 O2 121.2(5) . .
O3 C7 C2 117.0(5) . .
O2 C7 C2 121.8(4) . .
C7 O2 Mn1 130.3(3) . .
C7 O3 Mn2 139.1(4) . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C9 O4 Mn1 128.1(3) . .
O4 C9 C10 124.7(4) . .
O4 C9 C14 117.0(5) . .
C10 C9 C14 118.3(5) . .
C9 C10 C11 118.6(5) . .
C9 C10 C15 123.4(5) . .
C11 C10 C15 118.0(5) . .
C12 C11 C10 122.3(5) . .
C12 C11 H11A 118.8 . .
C10 C11 H11A 118.8 . .
C11 C12 C13 119.9(5) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 119.5(5) . .
C14 C13 C16 119.7(6) . .
C12 C13 C16 120.8(5) . .
C13 C14 C9 121.3(5) . .
C13 C14 H14A 119.4 . .
C9 C14 H14A 119.4 . .
O6 C15 O5 119.6(5) . .
O6 C15 C10 119.9(5) . .
O5 C15 C10 120.5(5) . .
C15 O5 Mn1 130.4(3) . .
C15 O6 Mn2 116.6(3) . 3_645
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C17 N1 C21 117.2(4) . .
C17 N1 Mn1 123.0(3) . .
C21 N1 Mn1 119.8(3) . .
N1 C17 C18 123.7(5) . .
N1 C17 H17A 118.2 . .
C18 C17 H17A 118.2 . .
C17 C18 C19 118.6(5) . .
C17 C18 H18A 120.7 . .
C19 C18 H18A 120.7 . .
C20 C19 C18 118.4(5) . .
C20 C19 H19A 120.8 . .
C18 C19 H19A 120.8 . .
C21 C20 C19 119.0(5) . .
C21 C20 H20A 120.5 . .
C19 C20 H20A 120.5 . .
N1 C21 C20 123.1(5) . .
N1 C21 H21A 118.4 . .
C20 C21 H21A 118.4 . .
C26 N2 C22 116.9(4) . .
C26 N2 Mn1 122.0(3) . .
C22 N2 Mn1 121.1(3) . .
N2 C22 C23 123.0(4) . .
N2 C22 H22A 118.5 . .
C23 C22 H22A 118.5 . .
C24 C23 C22 118.9(4) . .
C24 C23 H23A 120.5 . .
C22 C23 H23A 120.5 . .
C23 C24 C25 119.2(5) . .
C23 C24 H24A 120.4 . .
C25 C24 H24A 120.4 . .
C26 C25 C24 118.2(5) . .
C26 C25 H25A 120.9 . .
C24 C25 H25A 120.9 . .
N2 C26 C25 123.8(4) . .
N2 C26 H26A 118.1 . .
C25 C26 H26A 118.1 . .
C27 O7 Mn2 117.5(4) . .
C27 O7 H7 104(4) . .
Mn2 O7 H7 123(4) . .
O7 C27 O7 81.0(7) . 6_554
O7 C27 H27A 109.5 . .
O7 C27 H27A 52.7 6_554 .
O7 C27 H27B 109.5 . .
O7 C27 H27B 79.0 6_554 .
H27A C27 H27B 109.5 . .
O7 C27 H27C 109.5 . .
O7 C27 H27C 162.2 6_554 .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 1.864(3) .
Mn1 O1 1.896(3) .
Mn1 O2 1.937(3) .
Mn1 O5 1.947(3) .
Mn1 N1 2.295(4) .
Mn1 N2 2.296(4) .
Mn2 O3 2.037(4) .
Mn2 O3 2.037(4) 6_554
Mn2 O6 2.119(4) 7_544
Mn2 O6 2.119(4) 4_564
Mn2 O7 2.277(7) .
Mn2 O7 2.277(7) 6_554
O1 C1 1.326(6) .
C1 C6 1.401(7) .
C1 C2 1.410(7) .
C2 C3 1.394(8) .
C2 C7 1.492(7) .
C3 C4 1.372(8) .
C3 H3A 0.9500 .
C4 C5 1.389(9) .
C4 H4A 0.9500 .
C5 C6 1.381(8) .
C5 C8 1.524(8) .
C6 H6A 0.9500 .
C7 O3 1.255(7) .
C7 O2 1.259(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O4 C9 1.332(7) .
C9 C10 1.408(7) .
C9 C14 1.416(7) .
C10 C11 1.419(7) .
C10 C15 1.479(7) .
C11 C12 1.351(8) .
C11 H11A 0.9500 .
C12 C13 1.397(9) .
C12 H12A 0.9500 .
C13 C14 1.394(9) .
C13 C16 1.513(7) .
C14 H14A 0.9500 .
C15 O6 1.252(6) .
C15 O5 1.285(6) .
O6 Mn2 2.119(4) 3_645
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
N1 C17 1.339(7) .
N1 C21 1.343(6) .
C17 C18 1.372(7) .
C17 H17A 0.9500 .
C18 C19 1.392(7) .
C18 H18A 0.9500 .
C19 C20 1.386(7) .
C19 H19A 0.9500 .
C20 C21 1.378(7) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
N2 C26 1.333(6) .
N2 C22 1.346(6) .
C22 C23 1.387(7) .
C22 H22A 0.9500 .
C23 C24 1.362(7) .
C23 H23A 0.9500 .
C24 C25 1.388(7) .
C24 H24A 0.9500 .
C25 C26 1.378(7) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
O7 C27 1.313(9) .
O7 H7 0.99(3) .
C27 O7 1.313(9) 6_554
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O1 0.99(3) 1.93(4) 2.898(8) 165(5) 7_544
