Bulk Weak Ferromagnet in Ferrimagnetic Chains of Organic-Inorganic Hybrid Materials Based on BDH-TTP and Paramagnetic Thiocyanato Complex Anions: (BDH-TTP)[M(isoq)2(NCS)4], M = CrIII, FeIII
Fatima Setifi; Stéphane Golhen; Lahcène Ouahab; Akira Miyazaki; Kazuki Okabe; Toshiaki Enoki; Takashi Toita; Jun-ichi Yamada; Inorganic Chemistry 41 (2002) 3786–3790; doi:10.1021/ic025553k

data_4318215
_publ_section_title
;
 Bulk Weak Ferromagnet in Ferrimagnetic Chains of Organic-Inorganic Hybrid
 Materials Based on BDH-TTP and Paramagnetic Thiocyanato Complex Anions:
 (BDH-TTP)[M(isoq)2(NCS)4], M = CrIII, FeIII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3786
_journal_page_last               3790
_journal_paper_doi               10.1021/ic025553k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C32 H22 Cr N6 S12'
_chemical_formula_weight         927.28
_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                 95.70(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1363(9)
_cell_length_b                   19.0874(12)
_cell_length_c                   12.5075(6)
_cell_measurement_reflns_used    4243
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3833.3(5)
_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)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7847
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.987
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepidepic
_exptl_crystal_F_000             1888
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0520P)^2^+9.2667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2844
_reflns_number_total             4358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025553k_s1_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3833.3(4)
_cod_database_code               4318215