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_7214884
_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         'C6 Cl4 O2, C2 H3 N, H4 N'
_chemical_formula_sum            'C8 H7 Cl4 N2 O2'
_chemical_formula_weight         304.96
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2010-12-03T09:54:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.817(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7932(2)
_cell_length_b                   16.7161(6)
_cell_length_c                   8.8555(3)
_cell_measurement_reflns_used    1549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6313
_cell_measurement_theta_min      2.6411
_cell_volume                     551.53(4)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0384
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2263
_diffrn_reflns_theta_full        75.81
_diffrn_reflns_theta_max         75.81
_diffrn_reflns_theta_min         5.08
_exptl_absorpt_coefficient_mu    9.66
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4085
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.993
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1168
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                1036
_reflns_number_total             1168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25893e.txt
_cod_data_source_block           nh4cl4q-ch34cn-3
_cod_database_code               7214884