Nitric-oxide photorelease and photoinduced linkage isomerism on solid [Ru(NO)(terpy)(L)]BPh4 (L = glycolate dianion)
Giglmeier, Helene; Kerscher, Tobias; Klüfers, Peter; Schaniel, Dominik; Woike, Theo; Dalton Transactions  (2009) 9113–9116; doi:10.1039/b912162e

data_7030697
_publ_section_title
;
 Nitric-oxide photorelease and photoinduced linkage isomerism on solid
 [Ru(NO)(terpy)(L)]BPh4 (L = glycolate dianion)
;
_journal_coden_ASTM              DTARAF
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9113
_journal_page_last               9116
_journal_paper_doi               10.1039/b912162e
_journal_year                    2009
_chemical_compound_source
;
cf. Experimental Section of upcoming publication
;
_chemical_formula_moiety         'C24 H20 B, C17 H13 N4 O4 Ru, C2 H6 O S'
_chemical_formula_sum            'C43 H39 B N4 O5 Ru S'
_chemical_formula_weight         835.72
_chemical_name_common            (Ru(NO)(terpy)(glyac))BPh4
_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_block_code
;
Ru_NO_terpy_glyac_BPh4_nn039_giglmeier
;
_audit_creation_date             2009-01-26
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record
;
17-June-2009 created by GH
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3863(2)
_cell_length_b                   23.9172(5)
_cell_length_c                   28.1252(5)
_cell_measurement_reflns_used    31152
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     7659.3(2)
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0240153
_diffrn_orient_matrix_UB_12      -0.0807414
_diffrn_orient_matrix_UB_13      -0.0248457
_diffrn_orient_matrix_UB_21      -0.0122494
_diffrn_orient_matrix_UB_22      -0.0084017
_diffrn_orient_matrix_UB_23      0.0390835
_diffrn_orient_matrix_UB_31      -0.0325880
_diffrn_orient_matrix_UB_32      0.0119985
_diffrn_orient_matrix_UB_33      -0.0076314
_diffrn_radiation_collimation    0.20
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1979
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56805
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.20
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0492P)^2^+2.8203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                4587
_reflns_number_total             8770
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7002652
_cod_data_source_file            b912162e.txt
_cod_data_source_block           nn039
_cod_database_code               7030697