Synthesis and photochromic studies of η6-mesitylene ruthenium(ii) complexes bearing N-heterocyclic carbene ligands with the dithienylethene moiety
Duan, Gongping; Wong, Wing-Tak; Yam, Vivian Wing-Wah; New Journal of Chemistry 35 (2011) 2267–; doi:10.1039/c1nj20161a

data_7052719
_publ_section_title
;
 Synthesis and photochromic studies of \h6-mesitylene ruthenium(ii)
 complexes bearing N-heterocyclic carbene ligands with the
 dithienylethene moiety
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2267
_journal_paper_doi               10.1039/c1nj20161a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C31 H37 Cl N3 O Ru S2, P F6, 0.5(H2 O)'
_chemical_formula_sum            'C31 H38 Cl F6 N3 O1.5 P Ru S2'
_chemical_formula_weight         822.25
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.867(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.598(7)
_cell_length_b                   17.640(7)
_cell_length_c                   22.631(8)
_cell_measurement_reflns_used    24147
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.73
_cell_volume                     7238(5)
_computing_cell_refinement       'SAINT v7.34A (Bruker AXS Inc, 2006)'
_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      305(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20165
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1093P)^2^+25.3766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                5982
_reflns_number_total             6867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1nj20161a.txt
_cod_data_source_block           wt2106w-shelxl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C31 H38 Cl F6 N3 O1.50 P Ru S2'
_cod_database_code               7052719