Crystal structure of trans-dichloro-1,3-propanediamine-bis[(2-methoxyethyl) diphenylphosphine]ruthenium(II), RuCl~2~(C~3~H~10~N~2~)(C~15~H~17~OP) ~2~
Warad, I.; Al-Resayes, S.; Eichele, K.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 275–277; doi:

data_8101973
_publ_section_title
;
Crystal structure of trans-dichloro-1,3-propanediamine-bis[(2-methoxyethyl)
diphenylphosphine]ruthenium(II), RuCl~2~(C~3~H~10~N~2~)(C~15~H~17~OP)
~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              275
_journal_page_last               277
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     RuCl2(C15H17OP)2(C3H10N2)
_chemical_formula_sum            'C33 H44 Cl2 N2 O2 P2 Ru'
_chemical_formula_weight         734.61
_chemical_name_systematic
; 
trans-dichloro-1,3-propanediamine-bis[(2-
methoxyethyl)diphenylphosphine]ruthenium(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.340(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2780(14)
_cell_length_b                   10.3152(14)
_cell_length_c                   24.825(3)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      14.00
_cell_measurement_theta_min      4.81
_cell_volume                     3400.1(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22999
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00274(17)
_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   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+1.4148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                7097
_reflns_number_total             7802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1779.cff
_cod_data_source_block           C33H44Cl2N2O2P2Ru
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3400.2(7)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101973