Crystal structure and magnetic properties of bis[butyltris(1<i>H</i>-pyrazol-1-yl)borato]iron(II)
Seredyuk, Maksym; Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Slobodyanik, Mykola S.; Acta Crystallographica Section E 75 (2019) 1327–1330; doi:10.1107/S2056989019011137

data_2243061
_publ_section_title
;
 Crystal structure and magnetic properties of
 bis[butyltris(1<i>H</i>-pyrazol-1-yl)borato]iron(II)
;
_journal_coeditor_code           FF2161
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1327
_journal_page_last               1330
_journal_paper_doi               10.1107/S2056989019011137
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Fe (C13 H18 B1 N6)2]'
_chemical_formula_moiety         'C26 H36 B2 Fe N12'
_chemical_formula_sum            'C26 H36 B2 Fe N12'
_chemical_formula_weight         594.14
_chemical_name_systematic
;
Bis[butyltris(1<i>H</i>-pyrazol-1-yl)borato]iron(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0762(4)
_cell_length_b                   10.1827(2)
_cell_length_c                   18.3410(3)
_cell_measurement_reflns_used    2385
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.670
_cell_measurement_theta_min      3.851
_cell_volume                     2842.48(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova Sapphire3'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.844
_diffrn_reflns_theta_min         2.937
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1086P)^2^+7.1302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                4596
_reflns_number_total             7222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff2161sup1.cif
_cod_data_source_block           I
_cod_database_code               2243061
_cod_database_fobs_code          2243061
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              46077
_shelx_res_checksum              12548
_shelxl_version_number           201.4