Carbonyl[1-(2-pyridylmethyl)-1,4,7-triazacyclononane-κ^4^<i>N</i>](triphenylphosphine)ruthenium(II) dichloride dichloromethane sesquisolvate
Gott, Andrew L.; McGowan, Patrick C.; Thornton-Pett, Mark; Acta Crystallographica Section E 59 (2003) m1015–m1017; doi:10.1107/S160053680302258X

data_2202386
_publ_section_title
;Carbonyl[1-(2-pyridylmethyl)-1,4,7-triazacyclononane-\k^4^<i>N</i>](triphenylphosphine)ruthenium(II)
 dichloride dichloromethane sesquisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1015
_journal_page_last               m1017
_journal_paper_doi               10.1107/S160053680302258X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Ru (C12 H20 N4) (C18 H15 P) (C O)] Cl2, 1.5C H2 Cl2'
_chemical_formula_moiety         'C31 H35 N4 O P Ru 2+, 2 Cl 1-, 1.5C H2 Cl2'
_chemical_formula_sum            'C32.5 H38 Cl5 N4 O P Ru'
_chemical_formula_weight         809.96
_chemical_name_systematic
;
Carbonyl[1-(2-pyridylmethyl)-1,4,7-triazacyclononane-
\k^4^N](triphenylphosphine)ruthenium(II) dichloride dichloromethane
sesquisolvate
;
_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
_cell_angle_alpha                74.5472(14)
_cell_angle_beta                 75.3838(14)
_cell_angle_gamma                68.2566(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8492(2)
_cell_length_b                   12.7740(3)
_cell_length_c                   16.0631(3)
_cell_measurement_reflns_used    34198
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.19
_cell_volume                     1782.47(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN '
_computing_molecular_graphics    'XSeed (Barbour, 1999)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius KappaCCD area detector diffractometer
;
_diffrn_measurement_method       'area-detector 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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34198
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0302P)^2^+2.9279P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                5492
_reflns_number_total             6960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6356.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C32.50 H38 Cl5 N4 O P Ru'
_cod_database_code               2202386