Temperature induced reversible structural and magnetic changes in a crystal of tetrachlorosemiquinone anion radical
Molčanov, Krešimir; Kojić-Prodić, Biserka; Babić, Darko; Pajić, Damir; Novosel, Nikolina; Zadro, Krešo; CrystEngComm 14 (2012) 7958–; doi:10.1039/c2ce25893e

data_7214883
_publ_section_title
;
 Temperature induced reversible structural and magnetic changes in a
 crystal of tetrachlorosemiquinone anion radical
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7958
_journal_paper_doi               10.1039/c2ce25893e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C10 H8 Cl4 K O3'
_chemical_formula_sum            'C10 H8 Cl4 K O3'
_chemical_formula_weight         357.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2011-05-09T15:14:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.925(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.05710(10)
_cell_length_b                   16.5931(4)
_cell_length_c                   20.7334(4)
_cell_measurement_reflns_used    3557
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.8004
_cell_measurement_theta_min      2.6607
_cell_volume                     1385.59(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6324
_diffrn_reflns_theta_full        75.98
_diffrn_reflns_theta_max         75.98
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    10.444
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.11785
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2285
_reflns_number_total             2832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25893e.txt
_cod_data_source_block           new
_cod_original_cell_volume        1385.59(5)
_cod_database_code               7214883