Crystal structure of bis{(3,5-dimethylpyrazol-1-yl)dihydro[3-(pyridin-2-yl)pyrazol-1-yl]borato}iron(II)
Ossinger, Sascha; Näther, Christian; Tuczek, Felix; Acta Crystallographica Section E 76 (2020) 1266–1270; doi:10.1107/S2056989020009214

data_2243481
_publ_section_title
;
 Crystal structure of
 bis{(3,5-dimethylpyrazol-1-yl)dihydro[3-(pyridin-2-yl)pyrazol-1-yl]borato}iron(II)
;
_journal_coeditor_code           WM5574
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1266
_journal_page_last               1270
_journal_paper_doi               10.1107/S2056989020009214
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Fe (C13 H15 B1 N5)2]'
_chemical_formula_sum            'C26 H30 B2 Fe N10'
_chemical_formula_weight         560.07
_chemical_name_systematic
Bis{(3,5-dimethylpyrazol-1-yl)dihydro[3-(pyridin-2-yl)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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.711(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1798(6)
_cell_length_b                   8.7991(2)
_cell_length_c                   18.7608(7)
_cell_measurement_reflns_used    16844
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.003
_cell_measurement_theta_min      2.203
_cell_volume                     2795.37(16)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.003
_diffrn_reflns_theta_min         2.203
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.8045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe & Cie, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       bar
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0488P)^2^+0.5301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                5067
_reflns_number_total             6071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5574sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243481
_cod_database_fobs_code          2243481
_shelx_hkl_checksum              81143
_shelx_res_checksum              60326