Spin-crossover, mesomorphic and thermoelectrical properties of cobalt(ii) complexes with alkylated N3-Schiff bases
Norbani Abdullah; Nur Linahafizza Md Noor; Abdul Rahman Nordin; Malcolm A. Halcrow; Douglas R. MacFarlane; Manoj A. Lazar; Jennifer M. Pringle; Duncan W. Bruce; Bertrand Donnio; Benoit Heinrich; Journal of Materials Chemistry C 3 (2015) 2491–2499; doi:10.1039/C4TC02923B

data_7234122
_publ_section_title
;
 Spin-crossover, mesomorphic and thermoelectrical properties of cobalt(ii)
 complexes with alkylated N3-Schiff bases
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2491
_journal_page_last               2499
_journal_paper_doi               10.1039/C4TC02923B
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C52 B6 Co F3 N7 O2'
_chemical_formula_sum            'C52 B6 Co F3 N7 O2'
_chemical_formula_weight         935.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 107.6370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1066(13)
_cell_length_b                   9.3515(7)
_cell_length_c                   21.8195(16)
_cell_measurement_temperature    296(2)
_cell_volume                     3326.4(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44547
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         1.333
_exptl_absorpt_coefficient_mu    0.602
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1844
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_refine_diff_density_max         3.386
_refine_diff_density_min         -6.904
_refine_diff_density_rms         0.500
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.398
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      5.398
_refine_ls_R_factor_all          0.3321
_refine_ls_R_factor_gt           0.2929
_refine_ls_shift/su_max          3.179
_refine_ls_shift/su_mean         0.424
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6757
_refine_ls_wR_factor_ref         0.6942
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5836
_reflns_number_total             8316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-2491.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7234122
_shelxl_version_number           2013-2
_shelx_res_checksum              67425