Light-Induced Metastable States in Oxalatenitrosylruthenium(II) and Terpyridinenitrosylruthenium(II) Complexes
Sylvie Ferlay; Helmut W. Schmalle; Giancarlo Francese; Helen Stoeckli-Evans; Mirco Imlau; Dominik Schaniel; Theo Woike; Inorganic Chemistry 43 (2004) 3500–3506; doi:10.1021/ic0350178

data_4311043
_publ_section_title
;
 Light-Induced Metastable States in Oxalatenitrosylruthenium(II) and
 Terpyridinenitrosylruthenium(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3500
_journal_page_last               3506
_journal_paper_doi               10.1021/ic0350178
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H30 Cl3 N5 Ni O8 Ru'
_chemical_formula_weight         638.54
_chemical_name_systematic
; 
 ([Ni(cyclam)][Ru(NO)(C2O4)Cl3].3H2O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.69(3)
_cell_angle_beta                 73.22(3)
_cell_angle_gamma                64.27(3)
_cell_formula_units_Z            2
_cell_length_a                   9.111(2)
_cell_length_b                   10.005(2)
_cell_length_c                   15.443(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.95
_cell_measurement_theta_min      7.06
_cell_volume                     1202.3(6)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990), SCHAKAL (Keller)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scan'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7240
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'brown red'
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square pyramide'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0014(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   1.298
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                4924
_reflns_number_total             6998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0350178si20040323_112720_2.cif
_cod_data_source_block           sylvi2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1202.4(4)
_cod_database_code               4311043