#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179461 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335886.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_4335886
loop_
_publ_author_name
'Matteo Atzori'
'Samia Benmansour'
'Guillermo Mínguez Espallargas'
'Miguel Clemente-León'
'Alexandre Abhervé'
'Patricia Gómez-Claramunt'
'Eugenio Coronado'
'Flavia Artizzu'
'Elisa Sessini'
'Paola Deplano'
'Angela Serpe'
'Maria Laura Mercuri'
'Carlos J. Gómez García'
_publ_section_title
;
 A Family of Layered Chiral Porous Magnets Exhibiting Tunable Ordering
 Temperatures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10031
_journal_page_last               10040
_journal_paper_doi               10.1021/ic4013284
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C34 H36 Cl6 Cr Mn N O12'
_chemical_formula_weight         970.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.476(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.776(5)
_cell_length_b                   23.339(5)
_cell_length_c                   16.833(5)
_cell_measurement_reflns_used    1580
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4535
_cell_measurement_theta_min      3.0058
_cell_volume                     5304(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11965
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.092
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         11965
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.2755
_refine_ls_R_factor_gt           0.1584
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4282
_refine_ls_wR_factor_ref         0.4721
_reflns_number_gt                4553
_reflns_number_total             11965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4013284_si_004.cif
_cod_data_source_block           shelxl
_cod_database_code               4335886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 1.5000 0.43425(12) 0.7500 0.0526(8) Uani 0.50 2 d SP . 1
Cr1 Cr 1.5000 0.43425(12) 0.7500 0.0526(8) Uani 0.50 2 d SP . 1
Mn2 Mn 2.0000 0.27141(11) 0.7500 0.0439(7) Uani 0.50 2 d SP . 2
Cr2 Cr 2.0000 0.27141(11) 0.7500 0.0439(7) Uani 0.50 2 d SP . 2
Cl1 Cl 1.7344(3) 0.2874(2) 0.9135(3) 0.1012(18) Uani 1 1 d . . .
C1 C 1.7489(9) 0.3230(5) 0.8243(7) 0.053(3) Uiso 1 1 d . . .
C2 C 1.6759(10) 0.3620(6) 0.7921(7) 0.054(3) Uiso 1 1 d . . .
O2 O 1.5970(7) 0.3717(4) 0.8166(5) 0.065(3) Uiso 1 1 d . . .
O3 O 1.6132(6) 0.4260(4) 0.6822(5) 0.054(2) Uiso 1 1 d . . .
C3 C 1.6837(9) 0.3931(6) 0.7117(7) 0.049(3) Uiso 1 1 d . . .
Cl4 Cl 1.7814(3) 0.42135(14) 0.59447(17) 0.0567(10) Uani 1 1 d . . .
C4 C 1.7666(8) 0.3822(4) 0.6783(6) 0.037(3) Uiso 1 1 d . . .
O5 O 1.9131(5) 0.3312(3) 0.6854(4) 0.041(2) Uiso 1 1 d . . .
C5 C 1.8384(8) 0.3441(5) 0.7135(6) 0.038(3) Uiso 1 1 d . . .
O6 O 1.8961(6) 0.2773(3) 0.8159(5) 0.045(2) Uiso 1 1 d . . .
C6 C 1.8247(8) 0.3129(5) 0.7870(6) 0.039(3) Uiso 1 1 d . . .
Cl11 Cl 1.6809(2) 0.60443(16) 0.8999(2) 0.0697(11) Uani 1 1 d . . .
C11 C 1.5841(9) 0.6049(6) 0.8180(7) 0.052(3) Uiso 1 1 d . . .
O12 O 1.5707(7) 0.5061(4) 0.8131(5) 0.062(2) Uiso 1 1 d . . .
C12 C 1.5438(8) 0.5533(5) 0.7866(7) 0.043(3) Uiso 1 1 d . . .
O13 O 1.5727(6) 0.7048(3) 0.8136(4) 0.049(2) Uiso 1 1 d . . .
C13 C 1.5419(8) 0.6548(5) 0.7883(7) 0.041(3) Uiso 1 1 d . . .
N20 N 1.5764(11) 0.2328(6) 0.5564(8) 0.053(5) Uiso 0.50 1 d PD . .
C21 C 1.5517(15) 0.2358(9) 0.6399(9) 0.045(6) Uiso 0.50 1 d PD . .
C22 C 1.6067(16) 0.1941(10) 0.7042(10) 0.070 Uiso 0.50 1 d PD . .
C23 C 1.5618(15) 0.1974(10) 0.7803(10) 0.070 Uiso 0.50 1 d PD . .
C24 C 1.6269(18) 0.1641(11) 0.8494(10) 0.070 Uiso 0.50 1 d PD . .
C31 C 1.5704(15) 0.1703(7) 0.5281(14) 0.053(7) Uiso 0.50 1 d PD . .
C32A C 1.536(2) 0.1072(11) 0.5390(18) 0.070 Uiso 0.25 1 d PD A 1
C32B C 1.4629(16) 0.1496(9) 0.508(3) 0.070 Uiso 0.25 1 d PD A 2
C33 C 1.4611(15) 0.0907(8) 0.4640(12) 0.070 Uiso 0.50 1 d PD . .
C34 C 1.3726(15) 0.0575(9) 0.4869(15) 0.070 Uiso 0.50 1 d PD A .
C41 C 1.5077(16) 0.2761(8) 0.5033(14) 0.053(7) Uiso 0.50 1 d PD . .
C42A C 1.445(4) 0.3191(11) 0.4414(14) 0.070 Uiso 0.25 1 d PD A 1
C42B C 1.524(2) 0.3407(9) 0.520(3) 0.070 Uiso 0.25 1 d PD A 2
C43 C 1.4299(17) 0.3737(7) 0.4834(14) 0.070 Uiso 0.50 1 d PD . .
C44A C 1.397(4) 0.4245(11) 0.427(2) 0.070 Uiso 0.25 1 d PD A 1
C44B C 1.447(3) 0.4376(8) 0.483(3) 0.070 Uiso 0.25 1 d PD A 2
C51 C 1.6863(12) 0.2447(10) 0.5619(11) 0.053(7) Uiso 0.50 1 d PD . .
C52 C 1.7216(13) 0.2473(14) 0.4804(11) 0.070 Uiso 0.50 1 d PD . .
C53 C 1.8279(13) 0.2706(11) 0.4951(12) 0.070 Uiso 0.50 1 d PD . .
C54 C 1.8705(17) 0.2611(12) 0.4179(15) 0.070 Uiso 0.50 1 d PD . .
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'
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'
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 O3 169.6(5) . 2_856
O3 Mn1 O12 91.6(3) . .
O3 Mn1 O12 96.6(3) 2_856 .
O3 Mn1 O12 96.6(3) . 2_856
O3 Mn1 O12 91.6(3) 2_856 2_856
O12 Mn1 O12 75.2(5) . 2_856
O3 Mn1 O2 96.1(3) . 2_856
O3 Mn1 O2 76.7(3) 2_856 2_856
O12 Mn1 O2 168.8(3) . 2_856
O12 Mn1 O2 95.8(3) 2_856 2_856
O3 Mn1 O2 76.7(3) . .
O3 Mn1 O2 96.1(3) 2_856 .
O12 Mn1 O2 95.8(3) . .
O12 Mn1 O2 168.8(4) 2_856 .
O2 Mn1 O2 93.9(5) 2_856 .
O6 Mn2 O6 172.1(4) 2_956 .
O6 Mn2 O5 80.6(3) 2_956 2_956
O6 Mn2 O5 93.9(3) . 2_956
O6 Mn2 O5 93.9(3) 2_956 .
O6 Mn2 O5 80.6(3) . .
O5 Mn2 O5 92.2(4) 2_956 .
O6 Mn2 O13 95.4(3) 2_956 4_846
O6 Mn2 O13 90.7(3) . 4_846
O5 Mn2 O13 172.9(3) 2_956 4_846
O5 Mn2 O13 93.9(3) . 4_846
O6 Mn2 O13 90.7(3) 2_956 3_545
O6 Mn2 O13 95.4(3) . 3_545
O5 Mn2 O13 93.9(3) 2_956 3_545
O5 Mn2 O13 172.9(3) . 3_545
O13 Mn2 O13 80.3(5) 4_846 3_545
C6 C1 C2 120.3(11) . .
C6 C1 Cl1 123.1(10) . .
C2 C1 Cl1 116.6(10) . .
O2 C2 C1 126.7(12) . .
O2 C2 C3 114.5(11) . .
C1 C2 C3 118.5(12) . .
C2 O2 Mn1 116.2(8) . .
C3 O3 Mn1 115.9(7) . .
O3 C3 C4 125.6(11) . .
O3 C3 C2 116.4(11) . .
C4 C3 C2 118.0(11) . .
C3 C4 C5 121.5(10) . .
C3 C4 Cl4 118.3(8) . .
C5 C4 Cl4 120.1(8) . .
C5 O5 Mn2 114.1(7) . .
O5 C5 C4 124.7(10) . .
O5 C5 C6 116.7(10) . .
C4 C5 C6 118.5(10) . .
C6 O6 Mn2 114.2(7) . .
O6 C6 C1 122.5(10) . .
O6 C6 C5 114.4(10) . .
C1 C6 C5 123.0(11) . .
C13 C11 C12 119.8(11) . .
C13 C11 Cl11 120.7(10) . .
C12 C11 Cl11 119.3(9) . .
C12 O12 Mn1 117.2(8) . .
O12 C12 C11 125.2(11) . .
O12 C12 C12 115.1(7) . 2_856
C11 C12 C12 119.6(7) . 2_856
C13 O13 Cr2 115.1(7) . 3_455
C13 O13 Mn2 115.1(7) . 3_455
Cr2 O13 Mn2 0.0 3_455 3_455
O13 C13 C11 124.8(11) . .
O13 C13 C13 114.7(6) . 2_856
C11 C13 C13 120.1(7) . 2_856
C54 N20 C21 80.6(19) 7_856 .
C54 N20 C51 29.3(19) 7_856 .
C21 N20 C51 109.9(13) . .
C54 N20 C31 109(3) 7_856 .
C21 N20 C31 108.9(15) . .
C51 N20 C31 100.5(14) . .
C54 N20 C41 127(3) 7_856 .
C21 N20 C41 106.4(14) . .
C51 N20 C41 113.8(16) . .
C31 N20 C41 117.1(15) . .
C54 N20 C53 64.0(17) 7_856 7_856
C21 N20 C53 143.9(15) . 7_856
C51 N20 C53 35.5(11) . 7_856
C31 N20 C53 78.3(13) . 7_856
C41 N20 C53 100.5(15) . 7_856
N20 C21 C22 117.1(13) . .
N20 C21 C54 29.2(11) . 7_856
C22 C21 C54 99.4(16) . 7_856
C23 C22 C21 109.4(9) . .
C22 C23 C24 109.7(9) . .
C22 C23 C23 91.2(14) . 2_856
C24 C23 C23 140.7(14) . 2_856
C32B C31 N20 111.1(14) . .
C32B C31 C32A 55.3(18) . .
N20 C31 C32A 149(2) . .
C32B C31 C54 131.5(14) . 7_856
N20 C31 C54 22.5(10) . 7_856
C32A C31 C54 145.9(18) . 7_856
C32B C31 C53 147(2) . 7_856
N20 C31 C53 54.8(11) . 7_856
C32A C31 C53 152.0(19) . 7_856
C54 C31 C53 45.3(6) 7_856 7_856
C33 C32A C31 108.3(9) . .
C31 C32B C33 107.9(9) . .
C32A C33 C34 111.2(10) . .
C32A C33 C32B 55.8(18) . .
C34 C33 C32B 105.1(9) . .
C42B C41 N20 119.0(17) . .
C42B C41 C42A 62.6(16) . .
N20 C41 C42A 173(2) . .
C43 C42A C41 109.9(10) . .
C43 C42B C41 109.9(10) . .
C42A C43 C44B 143(3) . .
C42A C43 C42B 65.0(17) . .
C44B C43 C42B 112.2(10) . .
C42A C43 C44A 115.0(10) . .
C44B C43 C44A 42(2) . .
C42B C43 C44A 140(3) . .
C54 C51 C53 106(2) 7_856 7_856
C54 C51 N20 24.6(18) 7_856 .
C53 C51 N20 82.8(17) 7_856 .
C54 C51 C52 141(2) 7_856 .
C53 C51 C52 37.2(15) 7_856 .
N20 C51 C52 116.0(13) . .
C54 C51 C52 175(3) 7_856 7_856
C53 C51 C52 68.6(15) 7_856 7_856
N20 C51 C52 150.3(18) . 7_856
C52 C51 C52 34.4(13) . 7_856
C52 C52 C53 109(3) 7_856 7_856
C52 C52 C53 36.3(18) 7_856 .
C53 C52 C53 145(2) 7_856 .
C52 C52 C51 75.1(19) 7_856 .
C53 C52 C51 39.3(17) 7_856 .
C53 C52 C51 109.3(9) . .
C52 C52 C51 70.5(16) 7_856 7_856
C53 C52 C51 161(4) 7_856 7_856
C53 C52 C51 37.6(10) . 7_856
C51 C52 C51 145.6(13) . 7_856
C52 C53 C51 104(3) 7_856 7_856
C52 C53 C52 35(2) 7_856 .
C51 C53 C52 73.9(15) 7_856 .
C52 C53 C54 136(3) 7_856 .
C51 C53 C54 35.0(13) 7_856 .
C52 C53 C54 108.9(9) . .
C52 C53 N20 151(3) 7_856 7_856
C51 C53 N20 61.7(13) 7_856 7_856
C52 C53 N20 134.9(13) . 7_856
C54 C53 N20 27.2(11) . 7_856
C52 C53 C31 160(3) 7_856 7_856
C51 C53 C31 93.9(18) 7_856 7_856
C52 C53 C31 150(2) . 7_856
C54 C53 C31 63.2(12) . 7_856
N20 C53 C31 46.8(6) 7_856 7_856
N20 C54 C51 126(3) 7_856 7_856
N20 C54 C53 89(2) 7_856 .
C51 C54 C53 38.7(18) 7_856 .
N20 C54 C21 70.2(16) 7_856 7_856
C51 C54 C21 163(3) 7_856 7_856
C53 C54 C21 157.8(19) . 7_856
N20 C54 C31 48(2) 7_856 7_856
C51 C54 C31 105(2) 7_856 7_856
C53 C54 C31 71.4(12) . 7_856
C21 C54 C31 88.7(14) 7_856 7_856
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.115(8) .
Mn1 O3 2.115(8) 2_856
Mn1 O12 2.116(9) .
Mn1 O12 2.116(9) 2_856
Mn1 O2 2.140(9) 2_856
Mn1 O2 2.140(9) .
Mn2 O6 1.982(8) 2_956
Mn2 O6 1.982(8) .
Mn2 O5 2.011(7) 2_956
Mn2 O5 2.011(7) .
Mn2 O13 2.034(8) 4_846
Mn2 O13 2.034(8) 3_545
Cl1 C1 1.761(13) .
C1 C6 1.342(15) .
C1 C2 1.384(17) .
C2 O2 1.258(14) .
C2 C3 1.558(16) .
O3 C3 1.261(14) .
C3 C4 1.392(15) .
Cl4 C4 1.728(11) .
C4 C5 1.374(14) .
O5 C5 1.252(12) .
C5 C6 1.481(14) .
O6 C6 1.305(12) .
Cl11 C11 1.716(12) .
C11 C13 1.353(15) .
C11 C12 1.387(16) .
O12 C12 1.218(13) .
C12 C12 1.54(2) 2_856
O13 C13 1.285(13) .
O13 Cr2 2.034(8) 3_455
O13 Mn2 2.034(8) 3_455
C13 C13 1.55(2) 2_856
N20 C54 0.78(3) 7_856
N20 C21 1.512(9) .
N20 C51 1.524(9) .
N20 C31 1.532(9) .
N20 C41 1.543(9) .
N20 C53 1.72(3) 7_856
C21 C22 1.539(9) .
C21 C54 1.59(2) 7_856
C22 C23 1.530(10) .
C23 C24 1.532(9) .
C23 C23 1.80(4) 2_856
C31 C32B 1.531(10) .
C31 C32A 1.567(10) .
C31 C54 1.94(3) 7_856
C31 C53 2.06(2) 7_856
C32A C33 1.515(10) .
C32B C33 1.557(10) .
C33 C34 1.555(10) .
C41 C42B 1.541(10) .
C41 C42A 1.577(10) .
C42A C43 1.490(10) .
C42B C43 1.526(10) .
C43 C44B 1.513(10) .
C43 C44A 1.527(10) .
C51 C54 0.92(2) 7_856
C51 C53 1.01(3) 7_856
C51 C52 1.544(10) .
C51 C52 1.58(2) 7_856
C52 C52 0.93(3) 7_856
C52 C53 0.96(3) 7_856
C52 C53 1.535(10) .
C52 C51 1.58(2) 7_856
C53 C52 0.96(3) 7_856
C53 C51 1.01(3) 7_856
C53 C54 1.544(10) .
C53 N20 1.72(3) 7_856
C53 C31 2.06(2) 7_856
C54 N20 0.78(3) 7_856
C54 C51 0.92(2) 7_856
C54 C21 1.59(2) 7_856
C54 C31 1.94(3) 7_856
#BEGIN Loops that were not found in dictionaries:
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.5014 0.5127 -0.0029 1.4597 -0.5013 0.0001 -0.3636 -0.1256 -0.9988
#END Loops that were not found in dictionaries
