Organic Spin Clusters. A Dendritic-Macrocyclic Poly(arylmethyl) Polyradical with Very High Spin of S= 10 and Its Derivatives: Synthesis, Magnetic Studies, and Small-Angle Neutron Scattering
Suchada Rajca; Andrzej Rajca; Jirawat Wongsriratanakul; Paul Butler; Sung-min Choi; Journal of the American Chemical Society 126 (2004) 6972–6986; doi:10.1021/ja031548j

data_4112617
_publ_section_title
;
 Organic Spin Clusters. A Dendritic-Macrocyclic Poly(arylmethyl)
 Polyradical with Very High Spin of S= 10 and Its Derivatives: Synthesis,
 Magnetic Studies, and Small-Angle Neutron Scattering
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6972
_journal_page_last               6986
_journal_paper_doi               10.1021/ja031548j
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C72 H76 Br4 O4, 2(C6 H6)'
_chemical_formula_sum            'C84 H88 Br4 O4'
_chemical_formula_weight         1481.18
_chemical_name_common            00173
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.301(2)
_cell_angle_beta                 108.949(2)
_cell_angle_gamma                107.420(2)
_cell_formula_units_Z            2
_cell_length_a                   16.249(2)
_cell_length_b                   16.659(2)
_cell_length_c                   16.959(2)
_cell_measurement_reflns_used    6436
_cell_measurement_temperature    173(2)
_cell_volume                     4116.0(9)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SMART Platform CCD, Bruker'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33895
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.862082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            'colorless, clear'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14492
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0500*P+(0.0387P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                8206
_reflns_number_total             14492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031548jsi20031205_120239.cif
_cod_data_source_block           00173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4115.9(6)
_cod_database_code               4112617