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_4326295
_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 H54 Fe2 N24 Ni3 O3'
_chemical_formula_weight         1014.74
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
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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                 88.339(2)
_cell_angle_gamma                73.568(2)
_cell_formula_units_Z            1
_cell_length_a                   7.41714(19)
_cell_length_b                   9.6389(2)
_cell_length_c                   15.9662(4)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.2940
_cell_measurement_theta_min      2.9163
_cell_volume                     1055.96(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0196
_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       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10162
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_correction_T_min  0.6292
_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    1.596
_exptl_crystal_description       prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                3298
_reflns_number_total             3732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201358c_si_002_1.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        1055.96(4)
_cod_database_code               4326295