Crystal structure of bis(5-bromo-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis[dihydrobis(pyrazol-1-yl)borato-κ^2^<i>N</i>^2^,<i>N</i>^2'^]iron(II) toluene disolvate
Ossinger, Sascha; Näther, Christian; Tuczek, Felix; Acta Crystallographica Section E 76 (2020) 1398–1402; doi:10.1107/S2056989020010361

data_2243514
_publ_section_title
;
 Crystal structure of
 bis(5-bromo-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis[dihydrobis(pyrazol-1-yl)borato-\k^2^<i>N</i>^2^,<i>N</i>^2'^]iron(II)
 toluene disolvate
;
_journal_coeditor_code           WM5576
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1398
_journal_page_last               1402
_journal_paper_doi               10.1107/S2056989020010361
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Fe (C6 H8 B N4)2 (C12 H7 Br N2)], C7 H8'
_chemical_formula_moiety         'C31 H31 B2 Br Fe N10'
_chemical_formula_sum            'C31 H31 B2 Br Fe N10'
_chemical_formula_weight         701.04
_chemical_name_systematic
;(5-Bromo-1,10-\phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis[dihydrobis(pyrazol-1-yl)borato-\k^2^<i>N</i>^2^,<i>N</i>^2'^]iron(II)
toluene disolvate
;
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                80.266(3)
_cell_angle_beta                 86.443(3)
_cell_angle_gamma                78.066(3)
_cell_formula_units_Z            4
_cell_length_a                   10.5035(4)
_cell_length_b                   15.2782(5)
_cell_length_c                   20.9003(7)
_cell_measurement_reflns_used    26954
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.004
_cell_measurement_theta_min      1.380
_cell_volume                     3233.0(2)
_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
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_min         1.380
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         12583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                8306
_reflns_number_total             12583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5576sup1.cif
_cod_data_source_block           I
_cod_database_code               2243514
_shelx_hkl_checksum              59629
_shelx_res_checksum              58607
_shelx_fab_checksum              99442
_shelxl_version_number           2.014
_cod_database_fobs_code 2243514