The Origin of Thermochromic Behavior in Distibines: Still an Open Question
Schulz, Stephan; Heimann, Stefan; Kuczkowski, Andreas; Bläser, Dieter; Wölper, Christoph; Organometallics 32 (2013) 3391–; doi:10.1021/om4003413

data_4089520
_publ_contact_author
;
         Prof. Dr. Schulz, Stephan
         Fachbereich Chemie der
         Universit\"at Duisburg-Essen
         Campus Essen, Universit\"atsstr. 7
         D-45141 Essen, Germany
;
_publ_section_title
;
 The Origin of Thermochromic Behavior in Distibines: Still an Open
 Question
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3391
_journal_paper_doi               10.1021/om4003413
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C8 H20 Sb2'
_chemical_formula_sum            'C8 H20 Sb2'
_chemical_formula_weight         359.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.452(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5444(6)
_cell_length_b                   16.0574(18)
_cell_length_c                   12.0939(19)
_cell_measurement_reflns_used    3174
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.54
_cell_volume                     1253.6(3)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      193(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.649
_diffrn_measured_fraction_theta_max 0.611
_diffrn_measurement_device_type
; 
 Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2 / COSMO
 with chi = 0 deg, 
;
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4772
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         4.042
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                1169
_reflns_number_total             2322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4003413_si_002.cif
_cod_data_source_block           aku_1054yel
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4089520