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_1549709
_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 H30 N6 Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C39 H33 F12 N7 P2 Ru'
_chemical_formula_weight         990.73
_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             2018-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                83.8040(10)
_cell_angle_beta                 85.8510(10)
_cell_angle_gamma                69.7480(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0216(4)
_cell_length_b                   14.4762(5)
_cell_length_c                   14.5765(6)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.98
_cell_volume                     2167.64(14)
_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 0.998
_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  0.0253
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            98530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.813
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016-2 (Bruker AXS)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0431P)^2^+2.1610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9997
_reflns_number_total             10322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02094a2.cif
_cod_data_source_block           RudqpyMe2bpyACN_P2F12
_cod_depositor_comments
'Adding full bibliography for 1549709--1549711.cif.'
_cod_original_cell_volume        2167.65(14)
_cod_database_code               1549709
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.854
_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. Uiso/Uaniso restraints and constraints
F11 \\sim F11A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
3. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F3A)=1-FVAR(1)
 Sof(F6)=Sof(F5)=Sof(F4)=Sof(F3)=FVAR(1)
 Sof(F10)=1-FVAR(2)
 Sof(F10A)=FVAR(2)
 Sof(F9A)=1-FVAR(3)
 Sof(F9)=FVAR(3)
 Sof(F11A)=1-FVAR(4)
 Sof(F11)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C37(H37), C4(H4), C13(H13), C14(H14), C24(H24), C26(H26), C15(H15),
 C36(H36), C5(H5), C27(H27), C10(H10), C18(H18), C7(H7), C30(H30), C19(H19),
 C6(H6), C21(H21), C22(H22), C9(H9), C23(H23)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C35(H35A,H35B,H35C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              70011
_olex2_submission_original_sample_id RudqpyMe2bpyACN
_olex2_submission_special_instructions 'No special instructions were received'