HS←→LS Transition in Iron(II) Two-Dimensional Coordination Networks Containing Tris(tetrazol-1-ylmethyl)methane As Triconnected Building Block
Agata Białońska; Robert Bronisz; Mikołaj F. Rudolf; Marek Weselski; Inorganic Chemistry 51 (2012) 237–245; doi:10.1021/ic201535x

data_4327766
_publ_contact_author_address
;
Faculty of Chemistry
University of Wroc\/law
14. F. Joliot-Curie
50-383 Wroc\/law
Poland
;
_publ_contact_author_email       'bron@wchuwr.pl weselski@eto.wchuwr.pl'
_publ_section_title
;
 HS\\leftarrow\\rightarrowLS Transition in Iron(II) Two-Dimensional
 Coordination Networks Containing Tris(tetrazol-1-ylmethyl)methane As
 Triconnected Building Block
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              237
_journal_page_last               245
_journal_paper_doi               10.1021/ic201535x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C7 H10 N12'
_chemical_formula_sum            'C7 H10 N12'
_chemical_formula_weight         262.27
_chemical_name_systematic
; 
 tris(tetrazol-1-ylmethyl)methane
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 93.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.545(3)
_cell_length_b                   6.432(2)
_cell_length_c                   11.973(2)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.82
_cell_measurement_theta_min      3.16
_cell_volume                     1118.5(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17142
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         3.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       cutted-plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                3440
_reflns_number_total             4079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201535x_si_001_01.cif
_cod_data_source_block           111tz
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4327766