Substituent effects of N4 Schiff base ligands on the formation of fluoride-bridged dicobalt(ii) complexes via B-F abstraction: structures and magnetism.
Cho, Yae In; Ward, Meredith L.; Rose, Michael J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13466–13476; doi:10.1039/c6dt02104b

data_7040155
_publ_section_title
;
 Substituent effects of N4 Schiff base ligands on the formation of
 fluoride-bridged dicobalt(ii) complexes via B-F abstraction: structures
 and magnetism.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13466
_journal_page_last               13476
_journal_paper_doi               10.1039/c6dt02104b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C27 H22 B Cl2 Co F5 N4'
_chemical_formula_weight         638.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8605(15)
_cell_length_b                   21.329(2)
_cell_length_c                   8.3041(10)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4854
_cell_measurement_theta_min      1.6701
_cell_volume                     2632.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Bruker AXS, Inc.'
_computing_publication_material  'SHELXTL/PC, Bruker AXS, Inc.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'Palatinus, L. and Chapuis, G. (2007).  Superflip.  J. Appl. Cryst. 40, 786-790.'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            47148
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.109
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    0.917
_exptl_crystal_colour            'reddish pink'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       parallelipipes
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0336P)^2^+5.5519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5184
_reflns_number_total             6026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02104b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7040154--7040158.cif.'
_cod_database_code               7040155
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2070