Ruthenium complexes with tridentate PNX (X = O, S) donor ligands
Bayly, Simon R.; Cowley, Andrew R.; Dilworth, Jonathan R.; Ward, Caroline V.; Dalton Transactions  (2008) 2190–2198; doi:10.1039/b717025d

data_7003548
_publ_section_title
;
 Ruthenium complexes with tridentate PNX (X = O, S) donor ligands
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2190
_journal_page_last               2198
_journal_paper_doi               10.1039/b717025d
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H34 Cl3 N O3 P Ru'
_chemical_formula_sum            'C30 H34 Cl3 N O3 P Ru'
_chemical_formula_weight         695.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.0265(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3162(2)
_cell_length_b                   17.8674(3)
_cell_length_c                   20.7202(3)
_cell_measurement_reflns_used    62008
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     6017.29(15)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
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KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62008
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' brown '
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             2832.962
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0300
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         8330
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.043233
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979)
1.33 0.914 1.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0467
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                8330
_reflns_number_total             13700
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b717025d.txt
_cod_data_source_block           complex4a
_cod_original_cell_volume        6017.3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003548