Studies on a "Disappearing Polymorph": Thermal and Magnetic Characterization of α-p-NCC6F4CNSSN(•).
Beldjoudi, Yassine; Arauzo, Ana; Palacio, Fernando; Pilkington, Melanie; Rawson, Jeremy M.; Journal of the American Chemical Society 138 (2016) 16779–16786; doi:10.1021/jacs.6b10707

data_4125399
_publ_section_title
;
 Studies on a &quot;Disappearing Polymorph&quot;: Thermal and Magnetic
 Characterization of \a-p-NCC6F4CNSSN(&#x2022;).
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16779
_journal_page_last               16786
_journal_paper_doi               10.1021/jacs.6b10707
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C8 F4 N3 S2'
_chemical_formula_sum            'C8 F4 N3 S2'
_chemical_formula_weight         278.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                65.868(9)
_cell_angle_beta                 67.908(9)
_cell_angle_gamma                67.474(9)
_cell_formula_units_Z            2
_cell_length_a                   7.7121(12)
_cell_length_b                   8.0974(13)
_cell_length_c                   9.7050(16)
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    323(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.38
_cell_volume                     493.28(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      323(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II with CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6360
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.193
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       block
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.8391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1979
_reflns_number_total             2157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10707_si_001.cif
_cod_data_source_block           YBalpha50C
_cod_original_cell_volume        493.28(15)
_cod_database_code               4125399
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-3
_shelx_res_checksum              19550
_shelx_hkl_checksum              46399