Bis(9-methylhypoxanthinium) oxonium hexachlororuthenate(III) trihydrate
Leduc, M.; Beauchamp, A.L.; Acta Crystallographica Section C 50 (1994) 1683–1686; doi:10.1107/S0108270194004130

data_2010154
_publ_section_title
;
 Bis(9-methylhypoxanthinium) oxonium hexachlororuthenate(III)
 trihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1683
_journal_page_last               1686
_journal_paper_doi               10.1107/S0108270194004130
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H23 Cl6 N8 O6 Ru1'
_chemical_formula_sum            'C12 H23 Cl6 N8 O6 Ru'
_chemical_formula_weight         689.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                109.20(2)
_cell_angle_beta                 98.51(4)
_cell_angle_gamma                94.51(4)
_cell_formula_units_Z            1
_cell_length_a                   7.745(5)
_cell_length_b                   9.048(3)
_cell_length_c                   9.547(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    273
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      10.0
_cell_volume                     619.0(5)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4363
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.32
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       0.199(9)
_refine_ls_extinction_method     'secondary (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_obs   2.46
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2057
_refine_ls_R_factor_obs          0.020
_refine_ls_shift/esd_max         0.605
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          2057
_reflns_number_total             2182
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            br1065.cif
_cod_data_source_block           br1065_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00005F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H23 Cl6 N8 O6 Ru1'
_cod_database_code               2010154