Heteroleptic Iron(III) Schiff Base Spin Crossover Complexes; Halogen Substitution, Solvent Loss and Crystallite Size Effects
Murray, Keith S.; Phonsri, Wasinee; Macedo, David; Davies, Casey G.; Jameson, Guy N. L.; Moubaraki, Boujemaa; Dalton Trans.  (2017) –; doi:10.1039/C7DT00947J

data_7042845
_publ_section_title
;
 Heteroleptic Iron(III) Schiff Base Spin Crossover Complexes; Halogen
 Substitution, Solvent Loss and Crystallite Size Effects
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00947J
_journal_year                    2017
_chemical_formula_sum            'C58 H49 F2 Fe2 N15 O4 S2'
_chemical_formula_weight         1233.94
_chemical_name_common            '[Fe(qsal-F)(thsa)]2.5MeCN'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                60.35(3)
_cell_angle_beta                 108.54(3)
_cell_angle_gamma                110.33(3)
_cell_formula_units_Z            2
_cell_length_a                   13.273(3)
_cell_length_b                   16.547(3)
_cell_length_c                   16.540(3)
_cell_measurement_reflns_used    16505
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      31.889
_cell_measurement_theta_min      0.824
_cell_volume                     2912.4(14)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67098
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         31.889
_diffrn_reflns_theta_min         1.440
_diffrn_source                   'MX1, Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       Block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         16505
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.9124P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14001
_reflns_number_total             16505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00947j2.cif
_cod_data_source_block           270_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2912.4(15)
_cod_database_code               7042845
_shelxl_version_number           2013-2
_shelx_res_checksum              66803