Insight into the Formation of Highly Strained [1]Ferrocenophanes with Boron in Bridging Position
Bhattacharjee, Hridaynath; Martell, Jonathon D.; Khozeimeh Sarbisheh, Elaheh; Sadeh, Saeid; Quail, J. Wilson; Müller, Jens; Organometallics 35 (2016) 2156–; doi:10.1021/acs.organomet.6b00388

data_4086548
_publ_section_title
;
 Insight into the Formation of Highly Strained [1]Ferrocenophanes with
 Boron in Bridging Position
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2156
_journal_paper_doi               10.1021/acs.organomet.6b00388
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C26 H42 B Fe N'
_chemical_formula_sum            'C26 H42 B Fe N'
_chemical_formula_weight         435.26
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-12 # Formatted by publCIF

;
_cell_angle_alpha                102.1770(12)
_cell_angle_beta                 103.3960(13)
_cell_angle_gamma                105.9690(12)
_cell_formula_units_Z            1
_cell_length_a                   7.3391(3)
_cell_length_b                   9.4771(3)
_cell_length_c                   9.9193(3)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.70
_cell_volume                     616.80(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       chip
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.014(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7483
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0357P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6874
_reflns_number_total             7483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00388_si_002.cif
_cod_data_source_block           SS427
_cod_depositor_comments          'Adding full bibliography for 4086548.cif.'
_cod_database_code               4086548
_publcif_datablock.id            {221fa193-42c7-4ace-9e15-e7fa789b6a60}
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              36226
_shelx_hkl_checksum              6985