The Canted Antiferromagnetic Approach to Single-Chain Magnets
Kevin Bernot; Javier Luzon; Roberta Sessoli; Alessandro Vindigni; Julien Thion; Sébastien Richeter; Dominique Leclercq; Joulia Larionova; Arie van der Lee; Journal of the American Chemical Society 130 (2008) 1619–1627; doi:10.1021/ja0751734

data_4107363
_publ_section_title
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 The Canted Antiferromagnetic Approach to Single-Chain Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1619
_journal_page_last               1627
_journal_paper_doi               10.1021/ja0751734
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         '2(C50 H34 Mn N4 O2 P), H4 O2'
_chemical_formula_sum            'C100 H72 Mn2 N8 O6 P2'
_chemical_formula_weight         1653.48
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-01-20
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90.623(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.1760(10)
_cell_length_b                   13.1670(8)
_cell_length_c                   12.9210(8)
_cell_measurement_reflns_used    6356
_cell_measurement_temperature    175
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     3942.7(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SUPERFLIP: Palatinus and Chapuis, 2007'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
  1 omega  -54.00   61.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000    0.0000    0.0000    0.0000 115

  2 omega  -54.00   61.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000   90.0000    0.0000    0.0000 115

  3 omega  -54.00   61.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  180.0000    0.0000    0.0000 115

  4 omega  -54.00   61.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  270.0000    0.0000    0.0000 115

  5 omega  -50.00   10.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -80.0000  100.0000    0.0000    0.0000 60

  6 omega -116.00   71.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -10.0000  180.0000    0.0000    0.0000 187

  7 omega  -50.00   12.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -80.0000    0.0000    0.0000    0.0000 62
;
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.0269737243
_diffrn_orient_matrix_UB_12      0.0253008306
_diffrn_orient_matrix_UB_13      0.0024546344
_diffrn_orient_matrix_UB_21      -0.0139394860
_diffrn_orient_matrix_UB_22      -0.0436728904
_diffrn_orient_matrix_UB_23      -0.0204439668
_diffrn_orient_matrix_UB_31      -0.0039233024
_diffrn_orient_matrix_UB_32      -0.0187424107
_diffrn_orient_matrix_UB_33      0.0508491317
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.1648
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67833
_diffrn_reflns_theta_full        30.262
_diffrn_reflns_theta_max         32.540
_diffrn_reflns_theta_min         3.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       parallellopide
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000803
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 7.85 -5.48 6.43 -1.06
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0571
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0393
_reflns_limit_h_max              34
_reflns_limit_h_min              -34
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3377
_reflns_number_total             6504
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.2466(18)
_oxford_structure_analysis_title 'CRYSTALS_cC 1 c 1 R = 0.08 C2/c'
_cod_data_source_file            ja0751734-file001.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4107363