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_4342134
_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            'C28 H35 F13 N6 O3 P2 Ru'
_chemical_formula_weight         913.63
_chemical_name_systematic
;
 ?
;
_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                72.241(13)
_cell_angle_beta                 83.765(15)
_cell_angle_gamma                77.201(15)
_cell_formula_units_Z            2
_cell_length_a                   8.819(3)
_cell_length_b                   13.035(5)
_cell_length_c                   17.450(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1861.1(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.783
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.1490
_diffrn_reflns_Laue_measured_fraction_full 0.783
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18648
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.572
_diffrn_reflns_theta_min         1.227
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             920
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0076(17)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1395P)^2^+20.0036P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3014
_reflns_number_total             5276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502791y_si_003.cif
_cod_data_source_block           rs350_p9a_p1bar_s
_cod_depositor_comments
'Adding full bibliography for 4342133--4342134.cif.'
_cod_database_code               4342134
_shelxl_version_number           2013-2
_shelx_res_checksum              92476
_shelx_hkl_checksum              90556