Single crystal-to-single crystal transformation – from two distinct to three distinct spin crossover centers in 2D coordination polymer [Fe(bbtr)3](CF3SO3)2
Bronisz, Robert; Książek, Maria; Kusz, Joachim; Weselski, Marek Damian; Dalton Transactions  (2021) –; doi:10.1039/D1DT03578A

data_7709030
_publ_section_title
;
 Single crystal-to-single crystal transformation -- from two distinct to
 three distinct spin crossover centers in 2D coordination polymer
 [Fe(bbtr)3](CF3SO3)2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03578A
_journal_year                    2021
_chemical_formula_sum            'C26 H36 F6 Fe N18 O6 S2'
_chemical_formula_weight         930.70
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.0500(2)
_cell_length_b                   19.0500(2)
_cell_length_c                   19.0504(4)
_cell_measurement_reflns_used    15217
_cell_measurement_temperature    14(1)
_cell_measurement_theta_max      37.2230
_cell_measurement_theta_min      2.3640
_cell_volume                     5987.21(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      14(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72967
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.104
_diffrn_reflns_theta_min         2.391
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.301
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Flack x determined using 5192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     493
_refine_ls_number_reflns         17049
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1697P)^2^+19.8077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.3122
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                12758
_reflns_number_total             17049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03578a2.cif
_cod_data_source_block           rb15_bbtr_triflat_3a_14K
_cod_original_cell_volume        5987.18(19)
_cod_database_code               7709030
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2014/6
_shelx_res_checksum              39122
_shelx_hkl_checksum              82895