Spin Crossover in a Tetranuclear Cr(III)-Fe(III)3 Complex
Radovan Herchel; Roman Boča; Milan Gembický; Jozef Kožísek; Franz Renz; Inorganic Chemistry 43 (2004) 4103–4105; doi:10.1021/ic035374i

data_4311221
_publ_section_title
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 Spin Crossover in a Tetranuclear Cr(III)-Fe(III)3 Complex
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4103
_journal_page_last               4105
_journal_paper_doi               10.1021/ic035374i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C66 H69 Cr Fe3 N15 O6'
_chemical_formula_weight         1387.91
_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                102.365(5)
_cell_angle_beta                 106.392(5)
_cell_angle_gamma                106.125(5)
_cell_formula_units_Z            2
_cell_length_a                   13.792(5)
_cell_length_b                   17.771(5)
_cell_length_c                   17.835(5)
_cell_measurement_temperature    183(2)
_cell_volume                     3820(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.649
_diffrn_measured_fraction_theta_max 0.649
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3167
_diffrn_reflns_theta_full        15.48
_diffrn_reflns_theta_max         15.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      4.254
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.1425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3958
_refine_ls_wR_factor_ref         0.4274
_reflns_number_gt                1648
_reflns_number_total             2209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035374irom20031127_022727.cif
_cod_data_source_block           e:\data\ivana3\milan\iva3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4311221