In air a spin crossover active iron(ii) complex of amine/NCBH3(-) ligands is converted to a low spin complex of imine/CN(-) ligands.
Zhou, Jian; Zhu, Bo-Wen; Luan, Jie; Liu, Zhan; Fang, Jing-Kun; Bao, Xin; Peng, Guo; Tucek, Jiri; Bao, Song-Song; Zheng, Li-Min; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20551–20561; doi:10.1039/c5dt03464g

data_7036968
_publ_section_title
;
 In air a spin crossover active iron(ii) complex of amine/NCBH3(-) ligands
 is converted to a low spin complex of imine/CN(-) ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20551
_journal_page_last               20561
_journal_paper_doi               10.1039/c5dt03464g
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H24 B2 Fe N6'
_chemical_formula_sum            'C16 H24 B2 Fe N6'
_chemical_formula_weight         377.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-25 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3196(18)
_cell_length_b                   15.4416(14)
_cell_length_c                   9.4510(10)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      5.99
_cell_volume                     2089.8(4)
_computing_data_collection       'Rigaku R-Axis SPIDER'
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and DIAMOND (Brandenburg & Putz, 2005)'
;
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'large-area curved image plate detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6699
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         2.997
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 422 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2319
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                1174
_reflns_number_total             2319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03464g2.cif
_cod_data_source_block           1_373K
_cod_depositor_comments
'Adding full bibliography for 7036967--7036970.cif.'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7036968
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.930
_olex2_refinement_description
;
1. Others
 Fixed U13: Fe1(0)
 Fixed U23: Fe1(0)
 Fixed Uiso: H1A(0.21) H1B(0.21) H1C(0.21) H2A(0.135) H3A(0.126) H4A(0.109)
 H5A(0.101) H6A1(0.132) H6A2(0.132) H2A1(0.118) H7A1(0.138) H7A2(0.138)
 H2B(0.128) H3B(0.121) H4B(0.107) H5B(0.098) H6B1(0.136) H6B2(0.136)
 H2B1(0.131) H7B1(0.138) H7B2(0.138)
 Fixed X: H1A(0.6) H1B(0.6178) H1C(0.5177) Fe1(0.5) H2A(0.82) H3A(0.8901)
 H4A(0.8069) H5A(0.6528) H6A1(0.6466) H6A2(0.6801) H2A1(0.5121) H7A1(0.5959)
 H7A2(0.5592) H2B(0.8284) H3B(0.8784) H4B(0.7801) H5B(0.628) H6B1(0.677)
 H6B2(0.6717) H2B1(0.5299) H7B1(0.5345) H7B2(0.4376)
 Fixed Y: H1A(0.2658) H1B(0.1934) H1C(0.233) Fe1(0) H2A(0.0376) H3A(-0.0833)
 H4A(-0.1792) H5A(-0.147) H6A1(0.1404) H6A2(0.129) H2A1(0.1313) H7A1(-0.0246)
 H7A2(0.0521) H2B(0.0038) H3B(-0.12) H4B(-0.2023) H5B(-0.154) H6B1(0.1261)
 H6B2(0.0752) H2B1(0.1349) H7B1(0.0706) H7B2(0.0718)
 Fixed Z: H1A(0.5451) H1B(0.6581) H1C(0.6405) H2A(0.0468) H3A(0.1419)
 H4A(0.2782) H5A(0.3313) H6A1(0.1888) H6A2(0.0314) H2A1(0.0509) H7A1(-0.052)
 H7A2(-0.1472) H2B(0.082) H3B(0.1864) H4B(0.3254) H5B(0.3535) H6B1(0.1273)
 H6B2(-0.0161) H2B1(0.1109) H7B1(-0.1253) H7B2(-0.0461)
;
_shelx_res_checksum              79897