Dynamic spin interchange in a tridentate Fe(iii) Schiff-base compound
Vicente, Ana I.; Joseph, Abhinav; Ferreira, Liliana P.; de Deus Carvalho, Maria; Rodrigues, Vítor H. N.; Duttine, Mathieu; Diogo, Hermínio P.; Minas da Piedade, Manuel E.; Calhorda, Maria José; Martinho, Paulo N.; Chem. Sci. 7 (2016) 4251–; doi:10.1039/C5SC04577K

data_1542893
_publ_section_title
;
 Dynamic spin interchange in a tridentate Fe(iii) Schiff-base compound
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4251
_journal_paper_doi               10.1039/C5SC04577K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C22 H28 Br2 Cl Fe N4 O6'
_chemical_formula_weight         695.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-03 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.931(3)
_cell_length_b                   12.170(3)
_cell_length_c                   19.166(5)
_cell_measurement_reflns_used    6231
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.9033
_cell_measurement_theta_min      2.3905
_cell_volume                     2782.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX-II software (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.125
_exptl_absorpt_coefficient_mu    3.552
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.549286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.772
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.148
_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     150
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      5.099
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1001
_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^)+(0.1802P)^2^+13.7557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2984
_refine_ls_wR_factor_ref         0.3515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1347
_reflns_number_total             2454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04577k3.cif
_cod_data_source_block           lili4
_cod_depositor_comments
'Adding full bibliography for 1542892--1542893.cif.'
_cod_original_cell_volume        2782.9(11)
_cod_database_code               1542893
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84607