A Detailed Study of the Magnetism of Chiral {Cr7M} Rings: An Investigation into Parametrization and Transferability of Parameters.
Garlatti, Elena; Albring, Morten A.; Baker, Michael L.; Docherty, Rebecca J.; Mutka, Hannu; Guidi, Tatiana; Garcia Sakai, Victoria; Whitehead, George F. S.; Pritchard, Robin G.; Timco, Grigore A.; Tuna, Floriana; Amoretti, Giuseppe; Carretta, Stefano; Santini, Paolo; Lorusso, Giulia; Affronte, Marco; McInnes, Eric J. L.; Collison, David; Winpenny, Richard E. P.; Journal of the American Chemical Society 136 (2014) 9763–9772; doi:10.1021/ja5047445

data_4122102
_publ_section_title
;
 A Detailed Study of the Magnetism of Chiral {Cr7M} Rings: An
 Investigation into Parametrization and Transferability of Parameters.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9763
_journal_page_last               9772
_journal_paper_doi               10.1021/ja5047445
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C94 H158 Cr7 F3 N2 O35 Zn, 3(C3 H6 O)'
_chemical_formula_sum            'C103 H176 Cr7 F3 N2 O38 Zn'
_chemical_formula_weight         2536.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-04-24T14:50:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0832(3)
_cell_length_b                   26.3313(5)
_cell_length_c                   30.3490(5)
_cell_measurement_reflns_used    31365
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.109
_cell_measurement_theta_min      2.909
_cell_volume                     13651.7(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      -0.0561062
_diffrn_orient_matrix_UB_12      0.0456537
_diffrn_orient_matrix_UB_13      -0.0026744
_diffrn_orient_matrix_UB_21      0.0603874
_diffrn_orient_matrix_UB_22      0.033164
_diffrn_orient_matrix_UB_23      0.0243478
_diffrn_orient_matrix_UB_31      0.036577
_diffrn_orient_matrix_UB_32      0.0154581
_diffrn_orient_matrix_UB_33      -0.0444609
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            78015
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.334
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    5.220
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             5348.0
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 8222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.0030(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         24841
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+4.5446P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                20919
_reflns_number_total             24841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5047445_si_001.cif
_cod_data_source_block           test
_cod_depositor_comments
'Adding full bibliography for 4122102--4122103.cif.'
_cod_original_formula_sum        ' C103 H176 Cr7 F3 N2 O38 Zn'
_cod_database_code               4122102