Spin crossover in mixed ligand iron(III) complexes
Phonsri, Wasinee; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Harding, David J.; New J. Chem. 41 (2017) 13747–13753; doi:10.1039/C7NJ03676K

data_7056688
_publ_section_title
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 Spin crossover in mixed ligand iron(III) complexes
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_journal_issue                   22
_journal_name_full               'New J. Chem.'
_journal_page_first              13747
_journal_page_last               13753
_journal_paper_doi               10.1039/C7NJ03676K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C32 H20 Br Cl Fe N4 O2, C N S, C H4 O'
_chemical_formula_sum            'C34 H24 Br Cl Fe N5 O3 S'
_chemical_formula_weight         753.85
_chemical_name_systematic        '[Fe(qsal-Cl)(qsal-Br)]NCS MeOH'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2017-01-11 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.885(3)
_cell_angle_beta                 98.459(4)
_cell_angle_gamma                98.029(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0889(13)
_cell_length_b                   12.1516(15)
_cell_length_c                   13.1028(18)
_cell_measurement_reflns_used    3948
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.39
_cell_volume                     1500.6(3)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9769
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             762
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method 'Layered diffusion'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.942
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+26.0924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2518
_reflns_number_gt                5455
_reflns_number_total             6642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj03676k2.cif
_cod_data_source_block           wp123lt
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7056688