The perchlorotriphenylmethyl (PTM) radical
Guasch, Judith; Fontrodona, Xavier; Ratera, Imma; Rovira, Concepció; Veciana, Jaume; Acta Crystallographica Section C 69 (2013) 255–257; doi:10.1107/S0108270113002072

data_2018813
_publ_section_title
;
 The perchlorotriphenylmethyl (PTM) radical
;
_journal_coeditor_code           DT3016
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              255
_journal_page_last               257
_journal_paper_doi               10.1107/S0108270113002072
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 Cl15'
_chemical_formula_moiety         'C19 Cl15'
_chemical_formula_sum            'C19 Cl15'
_chemical_formula_weight         759.94
_chemical_name_common            SHELXL-97
_chemical_name_systematic
;
Perchlorotriphenylmethyl
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.134(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.718(10)
_cell_length_b                   11.542(8)
_cell_length_c                   17.946(13)
_cell_measurement_reflns_used    1294
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.36
_cell_volume                     2700(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.131627
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.2132
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1736P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.3455
_reflns_number_gt                1067
_reflns_number_total             3166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dt3016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018813
_cod_database_fobs_code          2018813