Bis[dihydrobis(pyrazol-1-yl-κN2)borato]bis(methanol-κO)iron(II)
Ossinger, Sascha; Näther, Christian; Tuczek, Felix; IUCrData 1 (2016) x161252–; doi:10.1107/S2414314616012529

data_1543876
_publ_section_title
;
 Bis[dihydrobis(pyrazol-1-yl-\kN2)borato]bis(methanol-\kO)iron(II)
;
_journal_coeditor_code           BT4021
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161252
_journal_paper_doi               10.1107/S2414314616012529
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Fe (C6 H8 B2 N4)2 (C H4 O)2]'
_chemical_formula_moiety         'C14 H24 B2 Fe N8 O2'
_chemical_formula_sum            'C14 H24 B2 Fe N8 O2'
_chemical_formula_weight         413.88
_chemical_name_systematic
Bis[dihydrobis(pyrazol-1-yl-\k<i>N</i>^2^)borato]bis(methanol-\k<i>O</i>)iron(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.670(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7430(5)
_cell_length_b                   8.6535(3)
_cell_length_c                   12.3173(6)
_cell_measurement_reflns_used    11751
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.004
_cell_measurement_theta_min      2.296
_cell_volume                     965.09(8)
_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
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11312
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.004
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED and X-SHAPE; Stoe & Cie, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0485P)^2^+0.3892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                1898
_reflns_number_total             2103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4021sup1.cif
_cod_data_source_block           I
_cod_database_code               1543876
_cod_database_fobs_code          1543876
_shelx_hkl_checksum              95646
_shelx_res_checksum              95786
_shelxl_version_number           2.014