Preparation and Magnetic Properties of Iron(3+) Spin-Crossover Complexes Bearing a Thiophene Substituent: Toward Multifunctional Metallopolymers
Brandon Djukic; Paul A. Dube; Fereidoon Razavi; Takele Seda; Hilary A. Jenkins; James F. Britten; Martin T. Lemaire; Inorganic Chemistry 48 (2009) 699–707; doi:10.1021/ic801233x

data_4301187
_publ_contact_author_address
;Department of Chemistry 
Brock University
500 Glenridge Avenue
St.Catharines, ON L2S 3A1
;
_publ_contact_author_email       mlemaire@brocku.ca
_publ_contact_author_fax         905-682-9020
_publ_contact_author_name        'Martin T. Lemaire'
_publ_contact_author_phone       '905-688-5550 x3400'
_publ_section_title
;
Preparation and Magnetic Properties of Iron(3+) Spin-Crossover Complexes
Bearing a Thiophene Substituent: Toward Multifunctional Metallopolymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              699
_journal_page_last               707
_journal_paper_doi               10.1021/ic801233x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C44 H26 Fe N4 O2 S2, C2H6O, O2'
_chemical_formula_sum            'C47 H32 Fe N4 O5 S2'
_chemical_formula_weight         852.74
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-10-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.377(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.504(6)
_cell_length_b                   17.778(7)
_cell_length_c                   16.911(8)
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.37
_cell_measurement_theta_min      2.29
_cell_volume                     4114(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26765
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_correction_T_min  0.8511
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                4510
_reflns_number_total             7522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801233x_si_002.cif
_cod_data_source_block           bd3492
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4113(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301187