A new crystal phase of barium nitroprusside trihydrate studied by neutron diffraction at 20K
Chevrier, G.; Kiat, J. M.; Güida, J. A.; Navaza, A.; Acta Crystallographica Section C 60 (2004) i27–i29; doi:10.1107/S0108270104000599

data_2013885
_publ_section_title
;
 A new crystal phase of barium nitroprusside trihydrate studied by
 neutron diffraction at 20K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i27
_journal_page_last               i29
_journal_paper_doi               10.1107/S0108270104000599
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     'C5 H6 Ba Fe N6 O4'
_chemical_formula_iupac          'Ba [Fe (C N)5 (N O)] , 3H2 O'
_chemical_formula_moiety         'C5 Ba1 Fe1 N6 O1 , 3H2 O'
_chemical_formula_structural     'C5 Ba1 Fe1 N6 O1 , 3H2 O'
_chemical_formula_sum            'C5 H6 Ba Fe N6 O4'
_chemical_formula_weight         407.32
_chemical_name_common            'barium nitroprusside trihydrate'
_chemical_name_systematic
;
barium pentacyanonitrosylferrate trihydrate
;
_space_group_IT_number           1
_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
_cell_angle_alpha                90.030(10)
_cell_angle_beta                 90.086(7)
_cell_angle_gamma                90.146(2)
_cell_formula_units_Z            8
_cell_length_a                   37.91(7)
_cell_length_b                   7.694(7)
_cell_length_c                   8.705(9)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      15.6
_cell_volume                     2539(6)
_computing_cell_refinement       4c-edi
_computing_data_collection       '4c-edi (Person et al., 1995)'
_computing_data_reduction        'COLL5 (Lehmann & Larsen, 1974)'
_computing_molecular_graphics    'CAMERON (Pearce et al., 2000)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.48
_diffrn_measured_fraction_theta_max 0.48
_diffrn_measurement_device
'Four-circle diffractometer, 6T2 Orphee reactor'
_diffrn_measurement_method
;
\w 3<2\q<50
\w-\q 50<2\q<80
\w-2\q 80<2\q<110
;
_diffrn_radiation_monochromator  'Er filters'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Orphee reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.54800
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3218
_diffrn_reflns_theta_full        54.96
_diffrn_reflns_theta_max         54.96
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.1579
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_correction_T_min  0.4978
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CRYSTAL SHAPE; local program)'
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             839.55
_exptl_crystal_size_max          5.5
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.827
_refine_ls_extinction_coef       0.00058(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   3.236
_refine_ls_goodness_of_fit_ref   3.441
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      3.190
_refine_ls_restrained_S_obs      3.385
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0732
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                2676
_reflns_number_total             3021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2013885