A zig-zag uranyl(V)-Mn(II) single chain magnet with a high relaxation barrier
Lucile Chatelain; Floriana Tuna; Jacques Pecaut; Marinella Mazzanti; Chem.Commun. 51 (2015) 11309–; doi:10.1039/C5cc02945G

data_7117396
_publ_section_title
;
 A zig-zag uranyl(V)-Mn(II) single chain magnet with a high relaxation
 barrier
;
_journal_name_full               Chem.Commun.
_journal_page_first              11309
_journal_paper_doi               10.1039/C5cc02945G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C39 H41 Mn N8 O7 U'
_chemical_formula_weight         1026.77
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.772(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.9044(9)
_cell_length_b                   13.2058(3)
_cell_length_c                   23.7598(8)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2300
_cell_measurement_theta_min      3.7590
_cell_volume                     8010.0(4)
_computing_cell_refinement
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_collection
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171.37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_molecular_graphics
;
Mercury 3.5 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material
;
SHELXL-2013 
(Sheldrick, Acta Cryst. A64, 112-122)
;
_computing_structure_refinement
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega   77.00  102.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  179.0000  -30.0000 25

  2 omega -103.00  -34.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239 -179.0000  -90.0000 69

  3 omega  -98.00   14.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -19.0000  150.0000 112

  4 omega  -97.00  -46.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000   60.0000 51

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.1254
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24050
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light bronze'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       needle
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.3918
_exptl_crystal_size_mid          0.0366
_exptl_crystal_size_min          0.0278
_refine_diff_density_max         2.624
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         12079
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0147P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                7129
_reflns_number_total             12079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02945g2.cif
_cod_data_source_block           chain2
_cod_database_code               7117396
_shelxl_version_number           2013-4
_shelx_res_checksum              72378