X-Ray diffraction and spectroscopic studies of the light-induced metastable state of a ethylenediamine nitrosyl ruthenium complex
Kawano, Masaki; Ishikawa, Ayako; Morioka, Yoshiyuki; Tomizawa, Hiroshi; Miki, Ei-ichi; Ohashi, Yuji; Journal of the Chemical Society, Dalton Transactions  (2000) 2425–; doi:10.1039/b001132k

data_7009445
_publ_section_title
;
 X-Ray diffraction and spectroscopic studies of the light-induced
 metastable state of a ethylenediamine nitrosyl ruthenium complex
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2425
_journal_paper_doi               10.1039/b001132k
_journal_year                    2000
_chemical_formula_sum            'C4 H18 Cl3 N5 O2 Ru'
_chemical_formula_weight         375.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   15.4889(3)
_cell_length_b                   8.4263(2)
_cell_length_c                   10.0578(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2.0
_cell_volume                     1312.68(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT & SADABS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      106(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            137867
_diffrn_reflns_theta_full        65.65
_diffrn_reflns_theta_max         65.65
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_correction_T_min  0.7549
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'Absorption was corrected by SADABS. '
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_coef       0.0125(3)
_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   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         22032
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                19518
_reflns_number_total             22032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001132k.txt
_cod_data_source_block           428nm
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7009445