<i>trans</i>-[RuCl~2~(dmf)~4~]CF~3~SO~3~.CH~2~Cl~2~
Levason, William; Quirk, Jeffrey J.; Reid, Gillian; Acta Crystallographica Section C 53 (1997) 1224–1226; doi:10.1107/S0108270197005349

data_2006536
_publ_section_title
;
 <i>trans</i>-[RuCl~2~(dmf)~4~]CF~3~SO~3~.CH~2~Cl~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1224
_journal_page_last               1226
_journal_paper_doi               10.1107/S0108270197005349
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ru Cl2 (C3 H7 N O)4]C F3 O3 S.C H2 Cl2'
_chemical_formula_moiety
'[C12 H28 Cl2 N4 O4 Ru] +, [C1 F3 S1 O3] -, C1 H2 Cl2'
_chemical_formula_structural     '[RuCl~2~(dmf)~4~]CF~3~SO~3~.CH~2~Cl~2~'
_chemical_formula_sum            'C14 H30 Cl4 F3 N4 O7 Ru S'
_chemical_formula_weight         698.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                103.60(6)
_cell_angle_beta                 99.13(6)
_cell_angle_gamma                74.71(5)
_cell_formula_units_Z            2
_cell_length_a                   12.050(7)
_cell_length_b                   14.901(10)
_cell_length_c                   8.363(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      15.35
_cell_volume                     1400.4(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction        TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5186
_diffrn_reflns_theta_max         25.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   '\y scans '
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             706.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.500
_refine_ls_goodness_of_fit_obs   2.787
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_obs          .0448
_refine_ls_shift/esd_max         0.0130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0548
_refine_ls_wR_factor_obs         .0532
_reflns_number_observed          3827
_reflns_number_total             4932
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sk1100.cif
_cod_data_source_block           ruse4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 34 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1400(2)
_cod_original_formula_sum        'C14 H30 Cl4 F3 N4 O7 S Ru '
_cod_database_code               2006536