Effects of Methyl Substitution in Ruthenium Tris(2-pyridylmethyl)amine Photocaging Groups for Nitriles.
Arora, Karan; White, Jessica K.; Sharma, Rajgopal; Mazumder, Shivnath; Martin, Philip D.; Schlegel, H. Bernhard; Turro, Claudia; Kodanko, Jeremy J.; Inorganic chemistry 55 (2016) 6968–6979; doi:10.1021/acs.inorgchem.6b00650

data_4347813
_publ_section_title
;
 Effects of Methyl Substitution in Ruthenium Tris(2-pyridylmethyl)amine
 Photocaging Groups for Nitriles.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6968
_journal_page_last               6979
_journal_paper_doi               10.1021/acs.inorgchem.6b00650
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C27 H33 F12 N6.5 P2 Ru'
_chemical_formula_weight         839.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.501(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5538(11)
_cell_length_b                   12.7608(11)
_cell_length_c                   39.841(4)
_cell_measurement_temperature    100(2)
_cell_volume                     6370.5(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            70658
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         1.024
_exptl_absorpt_coefficient_mu    0.695
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       columnar
_exptl_crystal_F_000             3380
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0330P)^2^+43.2914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9464
_reflns_number_total             9702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00650_si_001.cif
_cod_data_source_block           trimetpa_p7a_c2ovrc_m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C27 H33 F12 N6.50 P2 Ru'
_cod_database_code               4347813
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21717
_shelx_hkl_checksum              71891