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_7052718
_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         'C30 H35 Cl N3 O Ru S2, F6 P, H2 O'
_chemical_formula_sum            'C30 H37 Cl F6 N3 O2 P Ru S2'
_chemical_formula_weight         817.24
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.267(3)
_cell_length_b                   14.598(2)
_cell_length_c                   31.643(5)
_cell_measurement_reflns_used    44176
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.86
_cell_volume                     7976(2)
_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
'ORTEP-II (Johnson, 1976) & MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44148
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.7376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.135
_refine_diff_density_min         -2.265
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0994
_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^)+(0.0878P)^2^+74.6933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2715
_reflns_number_gt                4642
_reflns_number_total             7538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1nj20161a.txt
_cod_data_source_block           wt2105w-shelxl
_cod_database_code               7052718