New Ru(ii) photocages operative with near-IR light: new platform for drug delivery in the PDT window.
Al-Afyouni, Malik H; Rohrabaugh, Jr, Thomas N; Al-Afyouni, Kathlyn F; Turro, Claudia; Chemical science 9 (2018) 6711–6720; doi:10.1039/c8sc02094a

data_1549710
_publ_section_title
;
 New Ru(ii) photocages operative with near-IR light: new platform for drug
 delivery in the PDT window.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              6711
_journal_page_last               6720
_journal_paper_doi               10.1039/c8sc02094a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C37 H26 N6 Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C39 H29 F12 N7 P2 Ru'
_chemical_formula_weight         986.70
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                82.9040(10)
_cell_angle_beta                 83.4370(10)
_cell_angle_gamma                79.2130(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9502(4)
_cell_length_b                   13.3979(4)
_cell_length_c                   13.5014(4)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.80
_cell_volume                     2097.98(11)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            88529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.799
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0688P)^2^+5.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9018
_reflns_number_total             9651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02094a2.cif
_cod_data_source_block           RudqpyphenACN_sqd
_cod_depositor_comments
'Adding full bibliography for 1549709--1549711.cif.'
_cod_database_code               1549710
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C24(H24), C21(H21), C35(H35), C23(H23), C22(H22), C15(H15),
 C31(H31), C18(H18), C19(H19), C28(H28), C34(H34), C27(H27), C26(H26), C10(H10),
  C13(H13), C33(H33), C14(H14), C5(H5), C4(H4), C7(H7), C9(H9), C6(H6)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              76347
_olex2_submission_special_instructions 'No special instructions were received'