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_1549711
_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         'C30 H25 N4 O2 Ru, F3 P0.5'
_chemical_formula_sum            'C30 H25 F3 N4 O2 P0.5 Ru'
_chemical_formula_weight         647.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-02
_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                90
_cell_angle_beta                 119.9750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5470(4)
_cell_length_b                   23.5958(6)
_cell_length_c                   17.8330(4)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.88
_cell_volume                     6760.4(3)
_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 and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77031
_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         27.901
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+20.9780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7161
_reflns_number_total             8270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02094a2.cif
_cod_data_source_block           RudqpyacacACN_sqd
_cod_depositor_comments
'Adding full bibliography for 1549709--1549711.cif.'
_cod_original_formula_sum        'C30 H25 F3 N4 O2 P0.50 Ru'
_cod_database_code               1549711
_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:
 C19(H19), C4(H4), C24(H24), C23(H23), C18(H18), C22(H22), C5(H5), C13(H13),
 C21(H21), C14(H14), C15(H15), C7(H7), C10(H10), C27(H27), C6(H6), C9(H9)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              14215
_olex2_submission_special_instructions 'No special instructions were received'