[Ru(ND~3~)~6~](SCN)~3~ at 20 K by Time-of-Flight Neutron Diffraction
Reynolds, P. A.; Figgis, B. N.; Schultz, A. J.; Acta Crystallographica Section C 51 (1995) 2517–2520; doi:10.1107/S0108270195007153

data_2004226
_publ_contact_author
;
    Dr Philip A. Reynolds
    Research School of Chemistry
    Australian National University
    Canberra ACT 0200
    Australia
;
_publ_section_title
;
 [Ru(ND~3~)~6~](SCN)~3~ at 20 K by Time-of-Flight Neutron Diffraction
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2517
_journal_page_last               2520
_journal_paper_doi               10.1107/S0108270195007153
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Ru(ND3)6](SCN)3'
_chemical_formula_structural     '[Ru(ND3)6](SCN)3'
_chemical_formula_sum            'C3 D18 N9 Ru S3'
_chemical_formula_weight         395.4
_chemical_name_systematic
;
hexaammineruthenium(III)tristhiocyanate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.4(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.50(2)
_cell_length_b                   9.24(2)
_cell_length_c                   11.74(2)
_cell_measurement_reflns_used    'extrapolated X-ray results'
_cell_measurement_temperature    20
_cell_volume                     1418(5)
_computing_cell_refinement       'PEAKS, INDEX, LS (Schultz et al.,1984)'
_computing_data_reduction        'ANVRED (Schultz et al., 1984)'
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  'ANVLS (Schultz et al., 1984)'
_diffrn_ambient_temperature      20(2)
_diffrn_measurement_device       SCD
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Pulsed_neutron
_diffrn_reflns_av_R_equivalents  'R~int~(F^2^) = 0.074'
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15507
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_meas      1.71(1)
_exptl_crystal_density_method
'flotation at 295 K with hydrogeneous crystal'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          1.8
_exptl_crystal_size_min          1
_refine_ls_extinction_coef       2.41(8)
_refine_ls_extinction_method     'Zachariasen type 1 isotropic'
_refine_ls_goodness_of_fit_all   0.84
_refine_ls_goodness_of_fit_obs   0.84
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     402
_refine_ls_number_reflns         15507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .133
_refine_ls_R_factor_obs          .133
_refine_ls_shift/esd_max         0.05
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .110
_refine_ls_wR_factor_obs         .110
_reflns_number_observed          '15507 reflections used in refinement'
_reflns_number_total             12807
_reflns_observed_criterion       '[minimum I = -1.7\s(I)]'
_cod_data_source_file            cr1174.cif
_cod_data_source_block           ruam
_cod_original_cell_volume        1418(4)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004226