Spin transition centres linked by the nitroprusside ion. The cooperative transition in bis(2,6-bis(pyrazol-3-yl)pyridine)iron(ii) nitroprusside
Sugiyarto, Kristian H.; McHale, Wendy-Anne; Craig, Donald C.; Rae, A. David; Scudder, Marcia L.; Goodwin, Harold A.; Dalton Transactions  (2003) 2443–; doi:10.1039/B301218B

data_7012794
_publ_section_title
;
 Spin transition centres linked by the nitroprusside ion. The
 cooperative transition in bis(2,6-bis(pyrazol-3-yl)pyridine)iron(ii)
 nitroprusside
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2443
_journal_paper_doi               10.1039/B301218B
_journal_year                    2003
_chemical_formula_moiety         'C22 H18 Fe N10 2+,C5 Fe N6 O 2-'
_chemical_formula_sum            'C27 H18 Fe2 N16 O'
_chemical_formula_weight         694.2
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8716(2)
_cell_length_b                   18.8716(2)
_cell_length_c                   16.6791(3)
_cell_measurement_temperature    100
_cell_volume                     5940.05(14)
_computing_cell_refinement       'Denzo-Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'Denzo-Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 2000)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61201
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     119
_refine_ls_number_reflns         5694
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.25
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                5694
_reflns_number_total             7104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b301218b.txt
_cod_data_source_block           C22H18FeN10,C5FeN6O_DHG73_LT
_cod_database_code               7012794