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_7040156
_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            'C51 H59 B4 Co2 F16 N15 O'
_chemical_formula_weight         1363.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'I -2y'
_space_group_name_H-M_alt        'I 1 m 1'
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_atom_sites_solution_hydrogens   mixed
_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                 98.845(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.700(2)
_cell_length_b                   16.893(4)
_cell_length_c                   17.361(4)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2734
_cell_measurement_theta_min      2.4341
_cell_volume                     3100.8(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0655
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23211
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.066
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    0.633
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 2143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0340P)^2^+7.4434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                5720
_reflns_number_total             7005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02104b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7040154--7040158.cif.'
_cod_original_cell_volume        3100.8(11)
_cod_database_code               7040156
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10142