The <i>trans</i> influence in <i>mer</i>-trichloronitridobis(triphenylarsine)ruthenium(VI)
Magnus Magnussen; Jesper Bendix; Acta Crystallographica Section C 59 (2003) m342–m344; doi:10.1107/S0108270103015014

data_2013471
_publ_section_title
;
 The <i>trans</i> influence in
 <i>mer</i>-trichloronitridobis(triphenylarsine)ruthenium(VI)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m342
_journal_page_last               m344
_journal_paper_doi               10.1107/S0108270103015014
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru Cl3 N (As C18 H15)2]'
_chemical_formula_moiety         'C36 H30 As2 Cl3 N Ru'
_chemical_formula_sum            'C36 H30 As2 Cl3 N Ru'
_chemical_formula_weight         833.87
_chemical_name_common
;
mer-trichloronitridobis(triphenylarsine)ruthenium(VI)
;
_chemical_name_systematic
;
mer-trichloronitridobis(triphenylarsine)ruthenium(VI)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 92.882(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.0020(4)
_cell_length_b                   14.5630(9)
_cell_length_c                   18.526(2)
_cell_measurement_reflns_used    34589
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      2.20
_cell_volume                     3234.0(4)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'OrtepII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997) and SIR97 (Altomare et. al., 1999)
;
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55021
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            'red and yellow'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.929
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+4.8314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                6361
_reflns_number_total             7120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1564.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013471
_cod_database_fobs_code          2013471