Cooperativity in spin crossover materials as ligand's responsibility - investigations of the Fe(ii) - 1,3-bis((1H-tetrazol-1-yl)methyl)bicyclo[1.1.1]pentane system.
Knoll, Christian; Müller, Danny; Seifried, Marco; Giester, Gerald; Welch, Jan M.; Artner, Werner; Hradil, Klaudia; Reissner, Michael; Weinberger, Peter; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5553–5557; doi:10.1039/c8dt00781k

data_7045876
_publ_section_title
;
 Cooperativity in spin crossover materials as ligand's responsibility -
 investigations of the Fe(ii) -
 1,3-bis((1H-tetrazol-1-yl)methyl)bicyclo[1.1.1]pentane system.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5553
_journal_page_last               5557
_journal_paper_doi               10.1039/c8dt00781k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C4.5 H6 B0.33 F1.33 Fe0.17 N4'
_chemical_formula_weight         154.38
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-07-26 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
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_cell_length_b                   11.1171(16)
_cell_length_c                   19.268(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2062.3(6)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21198
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         3.665
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             948
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+3.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1271
_reflns_number_total             1722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00781k2.cif
_cod_data_source_block           tu62_100k_sq
_cod_depositor_comments
'Adding full bibliography for 7045874--7045877.cif.'
_cod_original_cell_volume        2062.3(7)
_cod_original_formula_sum        'C4.50 H6 B0.33 F1.33 Fe0.17 N4'
_cod_database_code               7045876
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              61680
_shelx_fab_checksum              13818