A [Fe<sup>III</sup>(Tp)(CN)<sub>3</sub>]<sup>-</sup> scorpionate-based complex as a building block for designing ion storage hosts (Tp: hydrotrispyrazolylborate).
Jiménez, Juan-Ramón; Sugahara, Akira; Okubo, Masashi; Yamada, Atsuo; Chamoreau, Lise-Marie; Lisnard, Laurent; Lescouëzec, Rodrigue; Chemical communications (Cambridge, England) 54 (2018) 5189–5192; doi:10.1039/c8cc01374h

data_7121518
_publ_section_title
;
 A [Fe<sup>III</sup>(Tp)(CN)<sub>3</sub>]<sup>-</sup> scorpionate-based
 complex as a building block for designing ion storage hosts (Tp:
 hydrotrispyrazolylborate).
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5189
_journal_page_last               5192
_journal_paper_doi               10.1039/c8cc01374h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C24 H20 B2 Fe2 N18 Ni, 7( H2 O)'
_chemical_formula_sum            'C24 H34 B2 Fe2 N18 Ni O7'
_chemical_formula_weight         878.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 101.205(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.851(7)
_cell_length_b                   9.668(2)
_cell_length_c                   13.718(3)
_cell_measurement_reflns_used    1051
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.77
_cell_measurement_theta_min      2.23
_cell_volume                     3753.4(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.733
_diffrn_measured_fraction_theta_max 0.733
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.733
_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5013
_diffrn_reflns_point_group_measured_fraction_full 0.733
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_theta_full        19.797
_diffrn_reflns_theta_max         19.797
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0800
_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^)+(0.1142P)^2^+88.5885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                780
_reflns_number_total             1250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01374h2.txt
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7121518.cif.'
_cod_original_cell_volume        3753.4(16)
_cod_database_code               7121518
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              97234
_shelx_hkl_checksum              29263