Twisting Induces Ferromagnetism in Homometallic Clusters
Novitchi, Ghénadie; Vela, Sergi; Pilet, Guillaume; Train, Cyrille; Robert, Vincent; Dalton Trans.  (2017) –; doi:10.1039/C7DT02360J

data_7043825
_publ_section_title
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 Twisting Induces Ferromagnetism in Homometallic Clusters
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02360J
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C88.50 H118.50 Cu4 N8 O25'
_chemical_formula_sum            'C88.5 H118.5 Cu4 N8 O25'
_chemical_formula_weight         1948.64
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             10-12-14
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2017-07-19 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 89.343(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.9452(6)
_cell_length_b                   15.3362(5)
_cell_length_c                   21.8663(8)
_cell_measurement_reflns_used    42007
_cell_measurement_temperature    110
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     4676.2(3)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82661
_diffrn_reflns_theta_full        25.227
_diffrn_reflns_theta_max         29.678
_diffrn_reflns_theta_min         3.436
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2043
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.00
_refine_ls_abs_structure_details 'Flack (1983), 10658 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.045(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0347
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         19548
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0319124
_refine_ls_shift/su_mean         0.0006510
_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: 
 15.4 -13.0 11.7 -1.56 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0681
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0542
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                20712
_reflns_number_total             23180
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0473
_oxford_refine_ls_scale          2.1902(19)
_oxford_reflns_number_all        23154
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title III_Cu
_cod_data_source_file            c7dt02360j2.cif
_cod_data_source_block           'global_CCDC2'
_cod_original_cell_volume        4676.1(2)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C88.50 H118.50 Cu4 N8 O25'
_cod_database_code               7043825
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
U(IJ)'S  0.0, 0.010000 = O(209) TO C(210) 
U(IJ)'S  0.0, 0.010000 = O(215) TO C(216) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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