(<i>n</i>-Butyldiphenylphosphine)dichloro(η^6^-<i>p</i>-cymeme)ruthenium(II)
Bruno, Giuseppe; Panzalorto, Manuela; Nicoló, Francesco; Arena, Carmela Grazia; Cardiano, Paola; Acta Crystallographica Section C 56 (2000) e429–e429; doi:10.1107/S0108270100011896

data_2011461
_publ_section_title
(<i>n</i>-Butyldiphenylphosphine)dichloro(\h^6^-<i>p</i>-cymeme)ruthenium(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e429
_journal_page_last               e429
_journal_paper_doi               10.1107/S0108270100011896
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru Cl2 (C10 H14) (C16 H19 P)]'
_chemical_formula_moiety         'C26 H33 Cl2 P Ru'
_chemical_formula_sum            'C26 H33 Cl2 P Ru'
_chemical_formula_weight         548.46
_chemical_name_systematic
;
(n-butyldiphenylphosphine)dichloro(\h^6^-p-cymeme)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.574(3)
_cell_length_b                   12.983(4)
_cell_length_c                   19.239(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      13.00
_cell_volume                     2562.8(14)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1990)'
_computing_publication_material
'locally modified PARST95 (Nardelli, 1995) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0170
_diffrn_reflns_av_sigmaI/netI    .1125
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4878
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .894
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular prismatic'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.378
_refine_diff_density_min         -.868
_refine_ls_goodness_of_fit_ref   .864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .865
_refine_ls_R_factor_all          .109
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0880P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .159
_reflns_number_gt                2393
_reflns_number_total             4530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0018.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_cell_volume        2562.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011461
_cod_database_fobs_code          2011461