Metal-Radical Chains Based on Polychlorotriphenylmethyl Radicals: Synthesis, Structure, and Magnetic Properties
Nans Roques; Neus Domingo; Daniel Maspoch; Klaus Wurst; Concepció Rovira; Javier Tejada; Daniel Ruiz-Molina; Jaume Veciana; Inorganic Chemistry 49 (2010) 3482–3488; doi:10.1021/ic100037z

data_4315219
_publ_contact_author_address
;
Campus Universitari
Institut de Ciencia de Materials de Barcelona
Cerdanyola
Barcelona
08193
SPAIN
;
_publ_contact_author_email       VECIANAJ@ICMAB.ES
_publ_contact_author_name        'Prof J Veciana'
_publ_section_title
;
 Metal-Radical Chains Based on Polychlorotriphenylmethyl Radicals:
 Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3482
_journal_page_last               3488
_journal_paper_doi               10.1021/ic100037z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C75 H49 Cl26 Cu2 N5 O12'
_chemical_formula_weight         2260.97
_chemical_name_systematic
; 
 ? 
;
_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                72.657(5)
_cell_angle_beta                 89.696(6)
_cell_angle_gamma                80.093(7)
_cell_formula_units_Z            1
_cell_length_a                   8.7930(10)
_cell_length_b                   17.170(2)
_cell_length_c                   23.846(4)
_cell_measurement_reflns_used    23023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      1.0
_cell_volume                     3381.2(8)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scan'
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9970
_diffrn_reflns_theta_full        19.00
_diffrn_reflns_theta_max         19.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    omitted
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.1065
_refine_ls_shift/su_max          0.002
_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^+2.2757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.3101
_reflns_number_gt                2928
_reflns_number_total             5368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100037z_si_003.cif
_cod_data_source_block           cudiac
_cod_database_code               4315219