Chemical disorder and spin crossover in a mixed ethanol‒2-propanol solvate of FeII tris(2-picolylamine) dichloride
Chernyshov, Dmitry; Vangdal, Brita; Törnroos, Karl Wilhelm; Bürgi, Hans-Beat; New Journal of Chemistry 33 (2009) 1277–; doi:10.1039/b823514g

data_7059156
_publ_section_title
;
 Chemical disorder and spin crossover in a mixed ethanol--2-propanol
 solvate of FeII tris(2-picolylamine) dichloride
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1277
_journal_paper_doi               10.1039/b823514g
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety
'C18 H24 Fe N6, 0.744(C2 H6 O), 0.256(C3 H8 O), 2(Cl)'
_chemical_formula_sum            'C20.25 H30.5 Cl2 Fe N6 O'
_chemical_formula_weight         500.76
_chemical_name_common
;tris(2-Picolylamine)-iron(ii) chloride ethanol 2-propanol
solvate
;
_chemical_name_systematic
;
tris(2-Picolylamine)-iron(ii) chloride ethanol 2-propanol solvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc (1/2*x,y,-1/2*x+z)'
_space_group_name_H-M_alt        'P 1 21/c 1 (2*a+c,b,c)'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc (1/2*x,y,-1/2*x+z)'
_symmetry_space_group_name_H-M   'P 1 21/c 1 (2*a+c,b,c)'
_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                 94.923(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4808(8)
_cell_length_b                   21.9300(12)
_cell_length_c                   19.6473(11)
_cell_measurement_reflns_used    16547
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.79
_cell_volume                     4928.4(5)
_computing_cell_refinement       'CrysAlis 1.171 (Oxford Diffraction, 2004)'
_computing_data_collection       'MARCCD control software (MAR, 2002)'
_computing_data_reduction        'CrysAlis 1.171 (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'SHELXTL v.6.10. (Sheldrick, 2000)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean '150 \mm'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'MAR345 Image plate'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'Beamline BM1A, SNBL, ESRF, Grenoble, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71058
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16277
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.79
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.06 (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+7.5377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                3912
_reflns_number_total             4519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b823514g.txt
_cod_data_source_block           Ethanol_2propanol_mix_200K
_cod_original_sg_symbol_Hall     '-B 2ybc'
_cod_original_sg_symbol_H-M      'B 21/c'
_cod_original_formula_sum        'C20.25 H30.50 Cl2 Fe N6 O'
_cod_database_code               7059156