Solid-phase synthesis as a platform for the discovery of new ruthenium complexes for efficient release of photocaged ligands with visible light.
Sharma, Rajgopal; Knoll, Jessica D.; Ancona, Nicholas; Martin, Phillip D.; Turro, Claudia; Kodanko, Jeremy J.; Inorganic chemistry 54 (2015) 1901–1911; doi:10.1021/ic502791y

data_4342133
_publ_section_title
;
 Solid-phase synthesis as a platform for the discovery of new ruthenium
 complexes for efficient release of photocaged ligands with visible light.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1901
_journal_page_last               1911
_journal_paper_doi               10.1021/ic502791y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C23 H27 F6 N3 O2 P Ru0.5'
_chemical_formula_weight         572.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.125(5)
_cell_angle_beta                 90.825(5)
_cell_angle_gamma                113.890(4)
_cell_formula_units_Z            4
_cell_length_a                   12.0377(11)
_cell_length_b                   14.0264(13)
_cell_length_c                   16.2856(16)
_cell_measurement_temperature    100(2)
_cell_volume                     2512.9(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121269
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.657
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.708
_exptl_crystal_size_mid          0.442
_exptl_crystal_size_min          0.302
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         23019
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.7003P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18642
_reflns_number_total             23019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502791y_si_002.cif
_cod_data_source_block           rs02337_p1bar_m
_cod_depositor_comments
'Adding full bibliography for 4342133--4342134.cif.'
_cod_original_formula_sum        'C23 H27 F6 N3 O2 P Ru0.50'
_cod_database_code               4342133
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.871
_shelxl_version_number           2013-2
_shelx_res_checksum              15656
_shelx_hkl_checksum              63859