Pressure Effect on Bulk Weak Ferromagnets: (BDH-TTP)[M(isoq)2(NCS)4] (M = CrIII, FeIII; isoq = Isoquinoline)
Kudo, Satoshi; Miyazaki, Akira; Enoki, Toshiaki; Golhen, Stéphane; Ouahab, Lahcène; Toita, Takashi; Yamada, Jun-ichi; Inorganic Chemistry 45 (2006) 3718–3725; doi:10.1021/ic0518778

data_4331922
_publ_section_title
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 Pressure Effect on Bulk Weak Ferromagnets:&#x00A0;
 (BDH-TTP)[M(isoq)2(NCS)4] (M = CrIII, FeIII; isoq = Isoquinoline)
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_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3718
_journal_page_last               3725
_journal_paper_doi               10.1021/ic0518778
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C22 H14 Fe N6 S4, C10 H8 S8'
_chemical_formula_sum            'C32 H22 Fe N6 S12'
_chemical_formula_weight         931.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7432(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1770(6)
_cell_length_b                   19.0467(6)
_cell_length_c                   12.4388(5)
_cell_measurement_temperature    18(2)
_cell_volume                     3824.4(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      18(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7316
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+13.8491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                3192
_reflns_number_total             3796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0518778sup1.cif
_cod_data_source_block           bdhfe18k
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4331922