Dichloro(η^6^-hexamethylbenzene)(pyridine-<i>N</i>)ruthenium
Andrew J. Steedman; Anthony K. Burrell; Acta Crystallographica Section C 53 (1997) 864–866; doi:10.1107/S0108270197003004

data_2006346
_publ_contact_author
;       Anthony K. Burrell
    Department of Chemistry
    Massey University
    Private Bag 11222
    Palmerston North
    New Zealand
;
_publ_section_title
;
 Dichloro(\h^6^-hexamethylbenzene)(pyridine-<i>N</i>)ruthenium
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              864
_journal_page_last               866
_journal_paper_doi               10.1107/S0108270197003004
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ru Cl2 (C5 H5 N) (C12 H18)]'
_chemical_formula_moiety         'C17 H23 Cl2 N Ru'
_chemical_formula_sum            'C17 H23 Cl2 N Ru'
_chemical_formula_weight         413.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.674(6)
_cell_length_b                   16.365(8)
_cell_length_c                   15.233(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     3406(3)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD-4B (Harms, 1994)'
_computing_molecular_graphics    'XPMA, ZORTEP (Zsolnai, 1994a,b)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 '
_diffrn_measurement_method       '\w scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6189
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.501
_refine_diff_density_min         -1.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_obs          .0327
_refine_ls_shift/esd_max         -0.017
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.3792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0949
_refine_ls_wR_factor_obs         .0832
_reflns_number_observed          4359
_reflns_number_total             5847
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1142.cif
_cod_data_source_block           als24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.3792P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0371P)^2^+6.3792P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3406.(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006346