#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001788.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_4001788
loop_
_publ_author_name
'Brozek, Carl K.'
'Cozzolino, Anthony F.'
'Teat, Simon J.'
'Chen, Yu-Sheng'
'Dincă, Mircea'
_publ_section_title
;
 Quantification of Site-Specific Cation Exchange in Metal--Organic
 Frameworks Using Multi-Wavelength Anomalous X-ray Dispersion
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2998
_journal_paper_doi               10.1021/cm400858d
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'C41 H12 Cl Fe Mn7 N48 O5'
_chemical_formula_weight         1732.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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                   19.0218(5)
_cell_length_b                   19.0218(5)
_cell_length_c                   19.0218(5)
_cell_measurement_temperature    296(2)
_cell_volume                     6882.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58863
_diffrn_reflns_theta_full        33.60
_diffrn_reflns_theta_max         33.60
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.563
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3408
_refine_diff_density_max         3.835
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.309
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.309
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1384
_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          0.3635
_refine_ls_wR_factor_ref         0.3865
_reflns_number_gt                1780
_reflns_number_total             2123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm400858d_si_003.cif
_cod_data_source_block           femnbttactiv_16kev_0m
_cod_database_code               4001788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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 0.0000 0.5000 0.35842(6) 0.0486(5) Uani 0.97 4 d SP
Fe1 Fe 0.0000 0.5000 0.343(3) 0.0486(5) Uani 0.03 4 d SP
Cl1 Cl 0.0000 0.5000 0.5000 0.0487(7) Uani 1 16 d S
N1 N 0.08007(14) 0.41581(15) 0.36725(17) 0.0532(7) Uani 1 1 d .
N2 N 0.13271(15) 0.40467(15) 0.32269(17) 0.0563(7) Uani 1 1 d .
C1 C 0.1644(2) 0.3472(2) 0.3472(2) 0.0523(10) Uani 1 2 d S
C3 C 0.25633(19) 0.25633(19) 0.3450(3) 0.0542(10) Uani 1 2 d S
H3 H 0.2365 0.2365 0.3850 0.065 Uiso 1 2 calc SR
C2 C 0.2266(2) 0.31538(18) 0.31538(18) 0.0539(10) Uani 1 2 d S
O1 O 0.0000 0.5000 0.2461(5) 0.148(6) Uani 1 4 d S
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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 '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
O1 Mn1 N1 94.34(9) . .
O1 Mn1 N1 94.35(9) . 27_565
N1 Mn1 N1 92.53(15) . 27_565
O1 Mn1 N1 94.35(9) . 28
N1 Mn1 N1 86.81(14) . 28
N1 Mn1 N1 171.31(18) 27_565 28
O1 Mn1 N1 94.35(9) . 2_565
N1 Mn1 N1 171.31(18) . 2_565
N1 Mn1 N1 86.81(14) 27_565 2_565
N1 Mn1 N1 92.53(15) 28 2_565
O1 Mn1 Cl1 180.000(1) . .
N1 Mn1 Cl1 85.66(9) . .
N1 Mn1 Cl1 85.65(9) 27_565 .
N1 Mn1 Cl1 85.65(9) 28 .
N1 Mn1 Cl1 85.65(9) 2_565 .
O1 Fe1 N1 101.8(15) . .
O1 Fe1 N1 101.8(15) . 27_565
N1 Fe1 N1 90.3(6) . 27_565
O1 Fe1 N1 101.8(15) . 28
N1 Fe1 N1 84.8(6) . 28
N1 Fe1 N1 156(3) 27_565 28
O1 Fe1 N1 101.8(15) . 2_565
N1 Fe1 N1 156(3) . 2_565
N1 Fe1 N1 84.8(6) 27_565 2_565
N1 Fe1 N1 90.3(6) 28 2_565
O1 Fe1 Cl1 180.000(1) . .
N1 Fe1 Cl1 78.2(15) . .
N1 Fe1 Cl1 78.2(15) 27_565 .
N1 Fe1 Cl1 78.2(15) 28 .
N1 Fe1 Cl1 78.2(15) 2_565 .
Fe1 Cl1 Mn1 0.000(4) . .
Fe1 Cl1 Fe1 90.0 . 41_565
Mn1 Cl1 Fe1 90.000(2) . 41_565
Fe1 Cl1 Fe1 90.000(4) . 17_556
Mn1 Cl1 Fe1 90.000(2) . 17_556
Fe1 Cl1 Fe1 180.000(3) 41_565 17_556
Fe1 Cl1 Mn1 90.000(2) . 17_556
Mn1 Cl1 Mn1 90.0 . 17_556
Fe1 Cl1 Mn1 180.000(5) 41_565 17_556
Fe1 Cl1 Mn1 0.000(3) 17_556 17_556
Fe1 Cl1 Mn1 90.000(2) . 41_565
Mn1 Cl1 Mn1 90.0 . 41_565
Fe1 Cl1 Mn1 0.000(4) 41_565 41_565
Fe1 Cl1 Mn1 180.000(3) 17_556 41_565
Mn1 Cl1 Mn1 180.0 17_556 41_565
Fe1 Cl1 Mn1 180.000(3) . 25_566
Mn1 Cl1 Mn1 180.0 . 25_566
Fe1 Cl1 Mn1 90.0 41_565 25_566
Fe1 Cl1 Mn1 90.0 17_556 25_566
Mn1 Cl1 Mn1 90.0 17_556 25_566
Mn1 Cl1 Mn1 90.0 41_565 25_566
Fe1 Cl1 Fe1 180.000(5) . 25_566
Mn1 Cl1 Fe1 180.000(9) . 25_566
Fe1 Cl1 Fe1 90.000(1) 41_565 25_566
Fe1 Cl1 Fe1 90.000(2) 17_556 25_566
Mn1 Cl1 Fe1 90.000(2) 17_556 25_566
Mn1 Cl1 Fe1 90.000(2) 41_565 25_566
Mn1 Cl1 Fe1 0.0 25_566 25_566
N1 N1 N2 109.76(19) 43 .
N1 N1 Mn1 124.37(8) 43 .
N2 N1 Mn1 125.8(2) . .
N1 N1 Fe1 130.3(11) 43 .
N2 N1 Fe1 119.4(13) . .
Mn1 N1 Fe1 7.5(15) . .
N1 N2 C1 104.4(3) . .
N2 C1 N2 111.7(4) . 43
N2 C1 C2 124.1(2) . .
N2 C1 C2 124.1(2) 43 .
C2 C3 C2 120.1(4) 5 .
C2 C3 H3 120.0 5 .
C2 C3 H3 120.0 . .
C3 C2 C3 119.9(4) . 9
C3 C2 C1 120.0(2) . .
C3 C2 C1 120.0(2) 9 .
Fe1 O1 Mn1 0.000(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.137(10) .
Mn1 N1 2.216(3) .
Mn1 N1 2.216(3) 27_565
Mn1 N1 2.216(3) 28
Mn1 N1 2.216(3) 2_565
Mn1 Cl1 2.6931(12) .
Fe1 O1 1.84(6) .
Fe1 N1 2.258(13) .
Fe1 N1 2.258(13) 27_565
Fe1 N1 2.258(13) 28
Fe1 N1 2.258(13) 2_565
Fe1 Cl1 2.99(6) .
Cl1 Fe1 2.99(6) 41_565
Cl1 Fe1 2.99(6) 17_556
Cl1 Mn1 2.6931(12) 17_556
Cl1 Mn1 2.6931(12) 41_565
Cl1 Mn1 2.6931(12) 25_566
Cl1 Fe1 2.99(6) 25_566
N1 N1 1.306(6) 43
N1 N2 1.329(4) .
N2 C1 1.332(4) .
C1 N2 1.332(4) 43
C1 C2 1.462(6) .
C3 C2 1.378(3) 5
C3 C2 1.378(3) .
C3 H3 0.9300 .
C2 C3 1.378(3) 9
