Reconciling the Crystal Structure of [Ru(NH~3~)~6~]Cl~3~ with its ESR Properties
Engelhardt, L. M.; Reynolds, P. A.; Sobolev, A. N.; Acta Crystallographica Section C 51 (1995) 1045–1047; doi:10.1107/S0108270194009522

data_2003593
_publ_section_title
;
 Reconciling the Crystal Structure of [Ru(NH~3~)~6~]Cl~3~ with its ESR
 Properties
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1045
_journal_page_last               1047
_journal_paper_doi               10.1107/S0108270194009522
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'H18 Cl3 N6 Ru1'
_chemical_formula_sum            'Cl3 H18 N6 Ru'
_chemical_formula_weight         309.6
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 113.10(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   12.705(4)
_cell_length_b                   21.680(6)
_cell_length_c                   13.013(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      16
_cell_volume                     3297.0(18)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3154
_diffrn_reflns_theta_max         25.05
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_meas      1.85(1)
_exptl_crystal_description       block
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.417
_refine_ls_extinction_coef       '\c = 0.00038(4)'
_refine_ls_extinction_method
' secondary, F~c~* = kF~c~(1 + 0.001\cF~c~^2^\l^3^/sin2\q)^1/4^'
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2658
_refine_ls_R_factor_obs          0.0271
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;1/[\s^2^(F~o~^2^) + (0.0297)^2^ + 7.1533P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0695
_reflns_number_observed          2658
_reflns_number_total             3154
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            oh1062.cif
_cod_data_source_block           oh1062a
_cod_original_cell_volume        3297(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'H18 Cl3 N6 Ru1'
_cod_database_code               2003593