Crystal structure of cis-dichloro-1,2-ethylenediamine-bis(1,4- (diphenylphosphino)butane)-ruthenium(II) dichloromethane disolvate, RuCl~2~(C~2~H~8~N~2~)(C~28~H~28~P~2~) · 2CH~2~Cl~2~
Warad, Ismail; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 415–417; doi:

data_8102217
_publ_section_title
;
Crystal structure of cis-dichloro-1,2-ethylenediamine-bis(1,4-
(diphenylphosphino)butane)-ruthenium(II) dichloromethane disolvate, 
RuCl~2~(C~2~H~8~N~2~)(C~28~H~28~P~2~) &#x00B7; 2CH~2~Cl~2~
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              415
_journal_page_last               417
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     RuCl2(C2H8N2)(C28H28P2)
_chemical_formula_sum            'C32 H40 Cl6 N2 P2 Ru'
_chemical_formula_weight         828.37
_chemical_name_systematic
; 
cis-dichloro-1,2-ethylenediamine-bis(1,4-(diphenylphosphino)butane)-
ruthenium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.017(16)
_cell_angle_beta                 87.65(3)
_cell_angle_gamma                66.95(3)
_cell_formula_units_Z            2
_cell_length_a                   10.338(6)
_cell_length_b                   13.024(5)
_cell_length_c                   14.491(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.85
_cell_measurement_theta_min      4.81
_cell_volume                     1772.9(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9430
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.06
_diffrn_standards_interval_count 99
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.4853
_exptl_absorpt_correction_T_min  0.4037
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.2072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                7344
_reflns_number_total             8079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2150.cff
_cod_data_source_block           C32_H40_Cl6_N2_P2_Ru
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1773.0(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102217