The 1-D polymeric structure of the [Fe(NH2trz)3](NO3)2 x nH2O (with n = 2) spin crossover compound proven by single crystal investigations
Arnaud Grosjean; Nathalie Daro; Brice Kaufmann; Abdellak Kaiba; Jean-Francois Letard; Philippe Guionneau; Chem.Commun. 47 (2011) 12382–; doi:10.1039/c1cc14220h

data_7107029
_publ_section_title
;
 The 1-D polymeric structure of the [Fe(NH2trz)3](NO3)2 x nH2O (with n =
 2) spin crossover compound proven by single crystal investigations
;
_journal_name_full               Chem.Commun.
_journal_page_first              12382
_journal_paper_doi               10.1039/c1cc14220h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C6 H16 Fe N14 O8'
_chemical_formula_weight         468.18
_chemical_name_common
;
X-ray destroyed during data collection. Very weak diffraction
and high fragility of samples.
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.765(14)
_cell_angle_beta                 98.100(12)
_cell_angle_gamma                95.523(13)
_cell_formula_units_Z            2
_cell_length_a                   7.311(2)
_cell_length_b                   10.562(3)
_cell_length_c                   11.339(3)
_cell_measurement_reflns_used    1187
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      1.0
_cell_volume                     834.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1187
_diffrn_reflns_theta_full        36.38
_diffrn_reflns_theta_max         36.38
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    8.007
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.8563
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         696
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0938
_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^)+(0.1566P)^2^+15.7904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2610
_reflns_number_gt                504
_reflns_number_total             696
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc14220h.txt
_cod_data_source_block           icmcb_16_05_11_0m
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7107029