Controlling the Reactivity of Ruthenium(II) Arene Complexes by Tether Ring-Opening
Ana M. Pizarro; Michael Melchart; Abraha Habtemariam; Luca Salassa; Francesca P. A. Fabbiani; Simon Parsons; Peter J. Sadler; Inorganic Chemistry 49 (2010) 3310–3319; doi:10.1021/ic902243q

data_4315288
_publ_contact_author_email       F.P.A.Fabbiani@ed.ac.uk
_publ_contact_author_name        'Francesca P. A. Fabbiani'
_publ_section_title
;
 Controlling the Reactivity of Ruthenium(II) Arene Complexes by Tether
 Ring-Opening
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3310
_journal_page_last               3319
_journal_paper_doi               10.1021/ic902243q
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'M. Melchart'
_chemical_formula_moiety         'C12 H12 Cl3 N1 Ru1'
_chemical_formula_sum            'C12 H12 Cl3 N Ru'
_chemical_formula_weight         377.66
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             04-11-19
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 110.648(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1377(4)
_cell_length_b                   6.8928(2)
_cell_length_c                   15.0526(5)
_cell_measurement_reflns_used    6510
_cell_measurement_temperature    150
_cell_measurement_theta_max      61
_cell_measurement_theta_min      3
_cell_volume                     1275.54(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS, XCIF, PLATON, ENCIFER'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16795
_diffrn_reflns_theta_full        28.370
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.554
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2004/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_recrystallization_method
'Evaporation of concentrated HCl solution.'
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       39(4)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0634
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001722
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^ 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.144E-01 0.438E-01 0.00 0.00 0.00 0.333 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0618
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0603
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3556
_reflns_number_total             3743
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4580(6)
_oxford_structure_analysis_title 'rumm34 in P2(1)/n'
_cod_data_source_file            ic902243q_si_002_3.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap + geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C12 H12 Cl3 N1 Ru1'
_cod_database_code               4315288