Spin Crossover Bistability in Three Mutually Perpendicular Interpenetrated (4,4) Nets
Nicolás Moliner; Carmen Muñoz; Sylvie Létard; Xavier Solans; Nieves Menéndez; Antoine Goujon; François Varret; José Antonio Real; Inorganic Chemistry 39 (2000) 5390–5393; doi:10.1021/ic0005588

data_4321565
_publ_section_title
;
 Spin Crossover Bistability in Three Mutually Perpendicular
 Interpenetrated (4,4) Nets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5390
_journal_page_last               5393
_journal_paper_doi               10.1021/ic0005588
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C30.5 H18 Fe N6 O0.5 S2'
_chemical_formula_weight         596.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6280(10)
_cell_length_b                   16.6280(10)
_cell_length_c                   22.7800(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6298.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.787
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7438
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7438
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.406
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+1.3132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                5142
_reflns_number_total             7438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0005588.cif
_cod_data_source_block           dm8b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+1.3132P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+1.3132P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C30.50 H18 Fe N6 O0.50 S2'
_cod_database_code               4321565