A ferric guest inside a spin crossover ferrous helicate
Barrios, Leoní A.; Diego, Rosa; Darawsheh, Mohanad; Martínez, Jesús I.; Roubeau, Oliver; Aromí, Guillem; Chemical Communications  (2022) –; doi:10.1039/D2CC00928E

data_7129970
_publ_section_title
;
 A ferric guest inside a spin crossover ferrous helicate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00928E
_journal_year                    2022
_chemical_formula_moiety
'C84 H60 Fe2 N18, C6 Fe O12, B F4, 6(C2 H3 N), 3(H2 O)'
_chemical_formula_sum            'C102 H84 B F4 Fe3 N24 O15'
_chemical_formula_weight         2140.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                75.913(2)
_cell_angle_beta                 84.722(2)
_cell_angle_gamma                79.764(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8701(8)
_cell_length_b                   18.4351(11)
_cell_length_c                   18.8758(12)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.28
_cell_volume                     4932.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       MXCube
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       '\w rotation at various \k'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            98163
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.704
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       rod
_exptl_crystal_F_000             2202
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         19650
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1586P)^2^+12.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17304
_reflns_number_total             19650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00928e2.cif
_cod_data_source_block           lb2165
_cod_database_code               7129970
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              87542
_shelx_fab_checksum              48931