Tetraethylammonium Salt of <i>trans</i>-Bis(acetonitrile)tetrachlororuthenate(III), a Notable Optical Chromophore
Gheller, S. F.; Heath, G. A.; Hockless, D. C. R.; Acta Crystallographica Section C 51 (1995) 1805–1807; doi:10.1107/S0108270195003623

data_2003954
_publ_contact_author
;
Dr. David C. R. Hockless
Research School of Chemistry
Institute of Advanced Studies
Australian National University
Canberra
ACT 0200
Australia
;
_publ_section_title
;
 Tetraethylammonium Salt of
 <i>trans</i>-Bis(acetonitrile)tetrachlororuthenate(III), a Notable
 Optical Chromophore
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1805
_journal_page_last               1807
_journal_paper_doi               10.1107/S0108270195003623
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(C8 H20 N) , [Ru Cl4 (C2 H3 N)2]'
_chemical_formula_sum            'C12 H26 Cl4 N3 Ru'
_chemical_formula_weight         455.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 111.229(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.582(2)
_cell_length_b                   7.668(2)
_cell_length_c                   14.138(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      66.3
_cell_measurement_theta_min      52.3
_cell_volume                     1978.8(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1654
_diffrn_reflns_theta_max         60.02
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -0.75
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.342
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type
' based on azimuthal \y scan (North, Philips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prism
_exptl_crystal_F_000             924.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.730
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          0.0250
_refine_ls_shift/esd_max         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.001F~0~^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0231
_refine_ls_wR_factor_obs         0.0220
_reflns_number_observed          1173
_reflns_number_total             1598
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1023.cif
_cod_data_source_block           global
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.001F~0~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.001F~0~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1978.9(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003954