Photochromic Behavior and Diastereomeric Isomerism in [(η6-spirobenzopyran)RuCp*]PF6
Moriuchi, Akihiro; Uchida, Kazunori; Inagaki, Akiko; Akita, Munetaka; Organometallics 24 (2005) 6382–; doi:10.1021/om0506771

data_4076162
_publ_section_title
;
 Photochromic Behavior and Diastereomeric Isomerism in
 [(\h6-spirobenzopyran)RuCp*]PF6
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6382
_journal_paper_doi               10.1021/om0506771
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C29 H33 F6 N2 O3 P Ru '
_chemical_formula_sum            'C29 H33 F6 N2 O3 P Ru'
_chemical_formula_weight         703.63
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.71(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.768(2)
_cell_length_b                   18.767(4)
_cell_length_c                   17.462(3)
_cell_measurement_reflns_used    21581
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2867.3(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18324
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.74
_refine_diff_density_min         -2.06
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.460
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4729
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                4729
_reflns_number_total             6455
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om0506771si20051004_055427.cif
_cod_data_source_block           compound_3c
_cod_original_formula_sum        'C29 H33 F6 N2 O3 P Ru '
_cod_database_code               4076162