Chemo-switched chromatic, magnetic and structural changes with retention of molecular crystallinity, Ni(12aneS(4))(BF(4))(2).
Churchard, Andrew J.; Derzsi, Mariana; Jagličić, Zvonko; Remhof, Arndt; Grochala, Wojciech; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5172–5176; doi:10.1039/c2dt12468h

data_7018914
_publ_section_title
;
 Chemo-switched chromatic, magnetic and structural changes with retention
 of molecular crystallinity, Ni(12aneS(4))(BF(4))(2).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5172
_journal_page_last               5176
_journal_paper_doi               10.1039/c2dt12468h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C8 H20 Ni O2 S4 2+, 2(B F4 -)'
_chemical_formula_structural     '(Ni (C8 H16 S4) (H2 O)2) (B F4)2'
_chemical_formula_sum            'C8 H20 B2 F8 Ni O2 S4'
_chemical_formula_weight         508.78
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'Jana2006 Version : 23/10/2010'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5287(5)
_cell_length_b                   15.2433(4)
_cell_length_c                   13.3682(3)
_cell_measurement_temperature    100
_cell_volume                     3775.69(17)
_computing_cell_refinement       'Expo2009 (Altomare et al., 2009)'
_computing_data_reduction
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_molecular_graphics
; Vesta (Momma & Izumi, 2008)
Mercury (Macrae et al., 2008)
;
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution    'FOX (Favre-Nicolin & Cerny, 2002)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'solid-state silicon microstrip'
_diffrn_detector_type            MythenII
_diffrn_measurement_device_type
;three coaxial heavy-duty rotation tables mounted on a lifting table
see Gozzo et al., J. Alloys Compounds, 2004, 362, 206-217
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80035
_diffrn_source                   synchrotron
_diffrn_source_type              'PSI SLS MS - X04SA Beamline'
_exptl_absorpt_coefficient_mu    2.14
_exptl_crystal_density_diffrn    1.7895
_exptl_crystal_F_000             2064
_pd_char_colour                  light_blue
_pd_instr_location
; MS - X04SA: Materials Science Beamline
Paul Scherrer Institute
5232 Villigen PSI
Switzerland
;
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        117.881
_pd_meas_2theta_range_min        2.089
_pd_meas_number_of_points        30823
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_min        4.001
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0281
_pd_proc_ls_prof_wR_expected     0.0081
_pd_proc_ls_prof_wR_factor       0.0352
_pd_proc_wavelength              0.80035
_refine_ls_goodness_of_fit_all   0.0435
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     54
_refine_ls_number_restraints     20
_refine_ls_shift/su_max          0.0113
_refine_ls_shift/su_mean         0.0025
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c2dt12468h.txt
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_database_code               7018914