Bimetallic Cyanide-Bridged Complexes Based on the Photochromic Nitroprusside Anion and Paramagnetic Metal Complexes. Syntheses, Structures, and Physical Characterization of the Coordination Compounds [Ni(en)2]4[Fe(CN)5NO]2[Fe(CN)6].5H2O, [Ni(en)2][Fe(CN)5NO].3H2O, [Mn(3-MeOsalen)(H2O)]2[Fe(CN)5NO], and [Mn(5-Brsalen)]2[Fe(CN)5NO]
M. Clemente-León; E. Coronado; J. R. Galán-Mascarós; C. J. Gómez-García; Th. Woike; J. M. Clemente-Juan; Inorganic Chemistry 40 (2001) 87–94; doi:10.1021/ic0003022

data_4319104
_publ_section_title
;
 Bimetallic Cyanide-Bridged Complexes Based on the Photochromic
 Nitroprusside Anion and Paramagnetic Metal Complexes. Syntheses,
 Structures, and Physical Characterization of the Coordination Compounds
 [Ni(en)2]4[Fe(CN)5NO]2[Fe(CN)6].5H2O, [Ni(en)2][Fe(CN)5NO].3H2O,
 [Mn(3-MeOsalen)(H2O)]2[Fe(CN)5NO], and [Mn(5-Brsalen)]2[Fe(CN)5NO]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              87
_journal_page_last               94
_journal_paper_doi               10.1021/ic0003022
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C37 H24 Br4 Fe Mn2 N10 O5'
_chemical_formula_weight         1174.04
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :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            4
_cell_length_a                   13.630(5)
_cell_length_b                   13.630(5)
_cell_length_c                   21.420(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3979(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo et al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30152
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.059
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00022(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                1783
_reflns_number_total             3034
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic0003022_4.cif
_cod_data_source_block           '[Mn(5-Brsalen)]2[Fe(CN)5NO]'
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C37 H24 Br4 Fe1 Mn2 N10 O5'
_cod_database_code               4319104