Controlling magnetic communication through aromatic bridges by variation in torsion angle.
Faust, Thomas B.; Tuna, Floriana; Timco, Grigore A.; Affronte, Marco; Bellini, Valerio; Wernsdorfer, Wolfgang; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13626–13631; doi:10.1039/c2dt31292a

data_7020342
_publ_section_title
;
 Controlling magnetic communication through aromatic bridges by variation
 in torsion angle.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13626
_journal_page_last               13631
_journal_paper_doi               10.1039/c2dt31292a
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C178 H306 Cr14 F6 N4 Ni2 O70'
_chemical_formula_sum            'C178 H306 Cr14 F6 N4 Ni2 O70'
_chemical_formula_weight         4581.69
_chemical_melting_point          ?
_chemical_name_common            '[Cr7Ni(Etglu)F3Piv15]2(3,8-phen)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.297(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.750(9)
_cell_length_b                   29.698(13)
_cell_length_c                   24.190(11)
_cell_measurement_temperature    100(2)
_cell_volume                     12463(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD '
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_details
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'dtprofit.ref '
_diffrn_radiation_monochromator  'Synchrotron '
_diffrn_radiation_type           'Synchrotron '
_diffrn_radiation_wavelength     0.688900
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88618
_diffrn_reflns_theta_full        24.21
_diffrn_reflns_theta_max         24.21
_diffrn_reflns_theta_min         1.10
_diffrn_source                   'Synchrotron '
_diffrn_source_current           40.00
_diffrn_source_power             2.00
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.9238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.826
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(18)
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2468
_refine_ls_number_reflns         40232
_refine_ls_number_restraints     3570
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.1059
_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/[\s^2^(Fo^2^)+(0.1772P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.3202
_reflns_number_gt                22950
_reflns_number_total             40232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31292a.txt
_cod_data_source_block           p21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        12462(10)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7020342