#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:30:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178814 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/68/4106883.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_4106883
loop_
_publ_author_name
'Emilio Pardo'
'Cyrille Train'
'Geoffrey Gontard'
'Kamal Boubekeur'
'Oscar Fabelo'
'Hongbo Liu'
'Brahim Dkhil'
'Francesc Lloret'
'Kosuke Nakagawa'
'Hiroko Tokoro'
'Shin-ichi Ohkoshi'
'Michel Verdaguer'
_publ_section_title
;
 High Proton Conduction in a Chiral Ferromagnetic Metal-Organic
 Quartz-like Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15328
_journal_page_last               15331
_journal_paper_doi               10.1021/ja206917z
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C24 Cr4 Mn2 O48, 8N, 5(O)'
_chemical_formula_sum            'C24 Cr4 Mn2 N8 O53'
_chemical_formula_weight         1566.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.411(2)
_cell_length_b                   19.411(2)
_cell_length_c                   16.0339(12)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      15.83
_cell_measurement_theta_min      3.21
_cell_volume                     5232.0(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55904
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.8803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2310
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0578
_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)+(0.1240P)²+2.2647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                3681
_reflns_number_total             5096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206917z_si_001.cif
_cod_data_source_block           emil17d
_cod_original_cell_volume        5232.0(15)
_cod_database_code               4106883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'
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 0.48521(3) 0.51479(3) 0.0833 0.0335(2) Uani 1 2 d S
Cr1 Cr 0.16893(4) 0.36000(4) -0.00818(5) 0.03412(19) Uani 1 1 d .
O1 O 0.23022(18) 0.37296(18) 0.0947(2) 0.0378(7) Uani 1 1 d .
O2 O 0.2723(2) 0.4477(2) -0.0496(2) 0.0413(7) Uani 1 1 d .
O3 O 0.35489(19) 0.4436(2) 0.1431(2) 0.0428(7) Uani 1 1 d .
O4 O 0.40028(19) 0.5153(2) -0.0104(2) 0.0438(8) Uani 1 1 d .
O5 O 0.3657(2) 0.25167(19) 0.0564(2) 0.0410(7) Uani 1 1 d .
O6 O 0.43540(19) 0.29858(17) 0.2029(2) 0.0382(7) Uani 1 1 d .
O7 O 0.4167(2) 0.3788(2) 0.0160(2) 0.0485(8) Uani 1 1 d .
O8 O 0.4891(2) 0.42645(18) 0.1686(3) 0.0477(8) Uani 1 1 d .
O9 O 0.1916(2) 0.2791(2) -0.0524(2) 0.0439(8) Uani 1 1 d .
O10 O 0.07113(18) 0.2665(2) 0.0319(2) 0.0440(8) Uani 1 1 d .
O11 O 0.1449(3) 0.1490(3) -0.0485(3) 0.0741(14) Uani 1 1 d .
O12 O 0.0031(3) 0.1344(2) 0.0133(3) 0.0701(12) Uani 1 1 d .
C1 C 0.3034(3) 0.4242(2) 0.0880(3) 0.0344(9) Uani 1 1 d .
C2 C 0.3291(3) 0.4670(3) 0.0023(3) 0.0390(10) Uani 1 1 d .
C3 C 0.4082(3) 0.3290(3) 0.0672(3) 0.0365(9) Uani 1 1 d .
C4 C 0.4477(3) 0.3545(3) 0.1523(3) 0.0362(9) Uani 1 1 d .
C5 C 0.1392(4) 0.2071(3) -0.0351(3) 0.0505(13) Uani 1 1 d .
C6 C 0.0634(3) 0.1999(3) 0.0088(4) 0.0498(12) Uani 1 1 d .
N1 N 0.0783(3) 0.3708(4) 0.1998(3) 0.0628(13) Uani 1 1 d .
N2 N 0.3281(5) 0.0000 0.0000 0.101(4) Uani 1 2 d S
N3 N 0.1306(2) 0.2612(5) 0.2500 0.0607(18) Uani 1 2 d S
O1W O 0.2930(7) 0.1736(7) -0.1003(7) 0.096(4) Uani 0.50 1 d P
O2W O 0.4813(13) 0.0228(10) -0.0034(14) 0.071(5) Uani 0.25 1 d P
O3W O 0.0155(11) 0.0000 0.0000 0.187(15) Uani 0.50 2 d SP
O4W O 0.0007(7) -0.0007(7) 0.0833 0.106(6) Uani 0.50 2 d SP
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'
Cr Cr 0.3209 0.6236 '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'
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'
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
O8 Mn1 O8 91.6(2) 7_665 .
O8 Mn1 O4 99.78(14) 7_665 .
O8 Mn1 O4 136.57(12) . .
O8 Mn1 O4 136.57(12) 7_665 7_665
O8 Mn1 O4 99.78(14) . 7_665
O4 Mn1 O4 100.0(2) . 7_665
O8 Mn1 O3 75.03(13) 7_665 7_665
O8 Mn1 O3 146.79(12) . 7_665
O4 Mn1 O3 76.34(12) . 7_665
O4 Mn1 O3 72.70(11) 7_665 7_665
O8 Mn1 O3 146.79(12) 7_665 .
O8 Mn1 O3 75.03(13) . .
O4 Mn1 O3 72.70(11) . .
O4 Mn1 O3 76.34(12) 7_665 .
O3 Mn1 O3 130.97(18) 7_665 .
O8 Mn1 O7 73.39(13) 7_665 .
O8 Mn1 O7 70.13(12) . .
O4 Mn1 O7 73.35(13) . .
O4 Mn1 O7 149.73(12) 7_665 .
O3 Mn1 O7 131.06(12) 7_665 .
O3 Mn1 O7 73.49(12) . .
O8 Mn1 O7 70.13(12) 7_665 7_665
O8 Mn1 O7 73.39(13) . 7_665
O4 Mn1 O7 149.73(12) . 7_665
O4 Mn1 O7 73.35(13) 7_665 7_665
O3 Mn1 O7 73.48(12) 7_665 7_665
O3 Mn1 O7 131.06(12) . 7_665
O7 Mn1 O7 126.65(17) . 7_665
O9 Cr1 O10 83.04(14) . .
O9 Cr1 O1 92.41(14) . .
O10 Cr1 O1 94.97(14) . .
O9 Cr1 O5 95.05(14) . 2_554
O10 Cr1 O5 91.35(15) . 2_554
O1 Cr1 O5 170.76(14) . 2_554
O9 Cr1 O2 91.72(15) . .
O10 Cr1 O2 174.44(15) . .
O1 Cr1 O2 83.34(13) . .
O5 Cr1 O2 90.98(14) 2_554 .
O9 Cr1 O6 175.45(15) . 2_554
O10 Cr1 O6 92.84(13) . 2_554
O1 Cr1 O6 89.87(13) . 2_554
O5 Cr1 O6 83.07(13) 2_554 2_554
O2 Cr1 O6 92.46(15) . 2_554
C1 O1 Cr1 113.4(3) . .
C2 O2 Cr1 112.8(3) . .
C1 O3 Mn1 110.4(3) . .
C2 O4 Mn1 115.7(3) . .
C3 O5 Cr1 112.7(3) . 6
C4 O6 Cr1 113.0(3) . 6
C3 O7 Mn1 109.5(3) . .
C4 O8 Mn1 119.1(3) . .
C5 O9 Cr1 114.9(3) . .
C6 O10 Cr1 114.2(3) . .
O3 C1 O1 126.4(4) . .
O3 C1 C2 118.1(4) . .
O1 C1 C2 115.4(4) . .
O4 C2 O2 126.0(5) . .
O4 C2 C1 119.2(4) . .
O2 C2 C1 114.7(4) . .
O7 C3 O5 125.3(5) . .
O7 C3 C4 120.1(4) . .
O5 C3 C4 114.5(4) . .
O8 C4 O6 124.3(5) . .
O8 C4 C3 119.4(4) . .
O6 C4 C3 116.3(4) . .
O11 C5 O9 125.9(5) . .
O11 C5 C6 121.1(6) . .
O9 C5 C6 112.9(4) . .
O12 C6 O10 126.8(5) . .
O12 C6 C5 118.9(5) . .
O10 C6 C5 114.1(5) . .
O4W O3W O4W 157(3) . 2_554
O3W O4W O3W 160(3) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O8 2.223(3) 7_665
Mn1 O8 2.223(3) .
Mn1 O4 2.234(3) .
Mn1 O4 2.234(3) 7_665
Mn1 O3 2.394(3) 7_665
Mn1 O3 2.394(3) .
Mn1 O7 2.528(4) .
Mn1 O7 2.528(4) 7_665
Cr1 O9 1.963(3) .
Cr1 O10 1.966(3) .
Cr1 O1 1.975(3) .
Cr1 O5 1.986(3) 2_554
Cr1 O2 1.987(3) .
Cr1 O6 1.987(3) 2_554
O1 C1 1.266(5) .
O2 C2 1.278(6) .
O3 C1 1.243(5) .
O4 C2 1.238(5) .
O5 C3 1.314(5) .
O5 Cr1 1.986(3) 6
O6 C4 1.278(5) .
O6 Cr1 1.987(3) 6
O7 C3 1.214(5) .
O8 C4 1.242(5) .
O9 C5 1.283(7) .
O10 C6 1.278(6) .
O11 C5 1.205(7) .
O12 C6 1.227(7) .
C1 C2 1.554(6) .
C3 C4 1.522(7) .
C5 C6 1.573(7) .
O1W O1W 1.18(2) 9_554
O2W O2W 0.77(3) 8
O3W O4W 1.365(7) .
O3W O4W 1.365(7) 2_554
O4W O3W 1.365(7) 6
