[(η^6^-C~6~H~3~Me~3~)Ru(D-pen)]~2~Cl~2~.4H~2~O
Capper, G.; Davies, D. L.; Fawcett, J.; Russell, D. R.; Acta Crystallographica Section C 51 (1995) 578–580; doi:10.1107/S0108270194010218

data_2003354
_publ_section_title
;
 [(\h^6^-C~6~H~3~Me~3~)Ru(D-pen)]~2~Cl~2~.4H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              578
_journal_page_last               580
_journal_paper_doi               10.1107/S0108270194010218
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H50 Cl2 N2 O8 Ru2 S2'
_chemical_formula_sum            'C28 H50 Cl2 N2 O8 Ru2 S2'
_chemical_formula_weight         881.91
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'SHELXTL (Sheldrick, 1991)'
_cell_angle_alpha                90.
_cell_angle_beta                 118.9(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.060(2)
_cell_length_b                   19.793(4)
_cell_length_c                   10.251(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    20
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4
_cell_volume                     1787.0(18)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4882
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.83
_refine_diff_density_min         1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3882
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         0.141
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00156F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0434
_reflns_number_observed          3882
_reflns_number_total             3947
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1111.cif
_cod_data_source_block           hu1111a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00156F^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) +
0.00156F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1787.0(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003354