Synthesis and ligand-based reduction chemistry of boron difluoride complexes with redox-active formazanate ligands
M.C. Chang; E. Otten; Chem.Commun. 50 (2014) 7431–; doi:10.1039/C4CC03244F

data_7114646
_publ_section_title
;
 Synthesis and ligand-based reduction chemistry of boron difluoride
 complexes with redox-active formazanate ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              7431
_journal_paper_doi               10.1039/C4CC03244F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C33.25 H33.47 B Co F2 N4 O0.81'
_chemical_formula_weight         609.81
_chemical_name_systematic
;
 ?
;
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.446(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2031(7)
_cell_length_b                   17.4363(9)
_cell_length_c                   14.4788(7)
_cell_measurement_temperature    200(2)
_cell_volume                     3054.8(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            105601
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.164
_diffrn_reflns_theta_min         2.733
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
_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     455
_refine_ls_number_reflns         6775
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+1.5759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5657
_reflns_number_total             6775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc03244f2.cif
_cod_data_source_block           mo_molan138b_0m
_cod_database_code               7114646
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.965
_shelxl_version_number           2013-4
_shelx_res_checksum              2792