Coordination Capabilities of a Novel Organic Polychlorotriphenylmethyl Monosulfonate Radical
Ribas, Xavi; Maspoch, Daniel; Wurst, Klaus; Veciana, Jaume; Rovira, Concepció; Inorganic Chemistry 45 (2006) 5383–5392; doi:10.1021/ic060182j

data_4332285
_publ_section_title
;
 Coordination Capabilities of a Novel Organic Polychlorotriphenylmethyl
 Monosulfonate Radical
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5383
_journal_page_last               5392
_journal_paper_doi               10.1021/ic060182j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C60 H60 Cl28 Cu N4 O12 S2'
_chemical_formula_weight         2149.38
_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                84.77(2)
_cell_angle_beta                 83.07(2)
_cell_angle_gamma                82.44(1)
_cell_formula_units_Z            1
_cell_length_a                   8.760(3)
_cell_length_b                   15.449(6)
_cell_length_c                   16.617(5)
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      1.0
_cell_volume                     2206.5(13)
_computing_data_collection       KappaCCD
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       phi-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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.1372
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4691
_diffrn_reflns_theta_full        17.50
_diffrn_reflns_theta_max         17.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1081
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+24.9363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                1543
_reflns_number_total             2683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060182jsup3.cif
_cod_data_source_block           cycmod1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332285