Insights into the Origin of Cooperative Effects in the Spin Transition of [Fe(NH2trz)3](NO3)2: the Role of Supramolecular Interactions Evidenced in the Crystal Structure of [Cu(NH2trz)3](NO3)2.H2O
Marinela M. Dîrtu; Christine Neuhausen; Anil D. Naik; Aurelian Rotaru; Leonard Spinu; Yann Garcia; Inorganic Chemistry 49 (2010) 5723–5736; doi:10.1021/ic100667f

data_4315836
_publ_section_title
;
 Insights into the Origin of Cooperative Effects in the Spin Transition of
 [Fe(NH2trz)3](NO3)2: the Role of Supramolecular Interactions Evidenced in
 the Crystal Structure of [Cu(NH2trz)3](NO3)2.H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5723
_journal_page_last               5736
_journal_paper_doi               10.1021/ic100667f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C6 H13 Cu N14 O7'
_chemical_formula_weight         456.84
_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                 102.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.635(6)
_cell_length_b                   13.223(4)
_cell_length_c                   7.805(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1675.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            873
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.375
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0000(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          2.812
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1288P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                727
_reflns_number_total             873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100667f_si_002.cif
_cod_data_source_block           atshort
_cod_database_code               4315836