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_7117397
_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            'C44 H56 Co N4 O4 U'
_chemical_formula_weight         1001.88
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_Hall           'P 4c'
_space_group_name_H-M_alt        'P 42'
_symmetry_space_group_name_Hall  'P 4c'
_symmetry_space_group_name_H-M   'P 42'
_atom_sites_solution_hydrogens   mixed
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8348(3)
_cell_length_b                   15.8348(3)
_cell_length_c                   16.3777(5)
_cell_measurement_reflns_used    3044
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3379
_cell_measurement_theta_min      3.5722
_cell_volume                     4106.56(17)
_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 0.992
_diffrn_measurement_details
;
  1 omega   56.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176  179.0000    0.0000 28

  2 omega  -29.00   61.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176  -19.0000   60.0000 90

  3 omega  -98.00  -73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000   90.0000 25

;
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14109
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         3.579
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       Block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.847
_exptl_crystal_size_mid          0.482
_exptl_crystal_size_min          0.470
_refine_diff_density_max         3.443
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
; 
 Flack x determined using 2762 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.469(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10601
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+12.7201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.649
_reflns_friedel_fraction_full    0.829
_reflns_friedel_fraction_max     0.686
_reflns_number_gt                7929
_reflns_number_total             10601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02945g2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        4106.6(2)
_cod_database_code               7117397
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.232
_shelxl_version_number           2013-4
_shelx_res_checksum              94313