Ru and Os Complexes Containing a P,N-Donor Heterotopic Ligand: The Effect of Solvent on Stereochemistry
Dabb, Serin L.; Messerle, Barbara A.; Smith, Matthew K.; Willis, Anthony C.; Inorganic Chemistry 47 (2008) 3034–3044; doi:10.1021/ic7019044

data_4304399
_publ_section_title
;
 Ru and Os Complexes Containing a P,N-Donor Heterotopic Ligand:
 The Effect of Solvent on Stereochemistry
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3034
_journal_page_last               3044
_journal_paper_doi               10.1021/ic7019044
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'from UNSW'
_chemical_formula_moiety         '2(C34 H34 Cl2 N4 P2 Ru), 3(C H2 Cl2)'
_chemical_formula_sum            'C71 H74 Cl10 N8 P4 Ru2'
_chemical_formula_weight         1719.98
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-03-28
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-03-28 - Report on C71 H74 Cl10 N8 P4 Ru2
             by Anthony C. Willis
             for   Serin Dabb and Barbara Messerle (UNSW)

2006-03-28 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 100.6436(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0764(1)
_cell_length_b                   17.1534(1)
_cell_length_c                   28.8099(2)
_cell_measurement_reflns_used    153922
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
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_computing_cell_refinement       'Denzo/Scalepack '
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            145653
_diffrn_reflns_theta_full        27.479
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.744
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.877
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_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3496
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_refine_ls_extinction_method     None
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_refine_ls_number_reflns         16690
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_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.003129
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 3.20P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0759
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0759
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                13871
_reflns_number_total             16722
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.11
_oxford_diffrn_Wilson_scale      15.26
_oxford_refine_ls_scale          0.31008(12)
_oxford_structure_analysis_title '3131459 nsw062'
_cod_data_source_file            ic7019044-file005.cif
_cod_data_source_block           nsw062
_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 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4304399