Crystal Water Molecules as Magnetic Tuners in Molecular Metamagnets Exhibiting Antiferro-Ferro-Paramagnetic Transitions
Radovan Herchel; Jiří Tuček; Zdeněk Trávníček; Dimitris Petridis; Radek Zbořil; Inorganic Chemistry 50 (2011) 9153–9163; doi:10.1021/ic201358c

data_4326296
_publ_section_title
;
 Crystal Water Molecules as Magnetic Tuners in Molecular Metamagnets
 Exhibiting Antiferro-Ferro-Paramagnetic Transitions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9153
_journal_page_last               9163
_journal_paper_doi               10.1021/ic201358c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24 H48 Fe2 N24 Ni3'
_chemical_formula_weight         960.69
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 77.080(5)
_cell_angle_gamma                79.211(5)
_cell_formula_units_Z            1
_cell_length_a                   7.4441(5)
_cell_length_b                   9.5528(6)
_cell_length_c                   14.4550(8)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.2265
_cell_measurement_theta_min      2.9262
_cell_volume                     971.03(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  0.7773
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2414
_reflns_number_total             3401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201358c_si_002_2.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        971.02(10)
_cod_database_code               4326296