Luminescent platinum(ii) complexes with self-assembly and anti-cancer properties: hydrogel, pH dependent emission color and sustained-release properties under physiological conditions
Tsai, Johnson Lui-Lui; Zou, Taotao; Liu, Jia; Chen, Tianfeng; Chan, Anna On-Yee; Yang, Chen; Lok, Chun-Nam; Che, Chi-Ming; Chem. Sci. 6 (2015) 3823–; doi:10.1039/C4SC03635B

data_1519408
_publ_section_title
;
 Luminescent platinum(ii) complexes with self-assembly and anti-cancer
 properties: hydrogel, pH dependent emission color and sustained-release
 properties under physiological conditions
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              3823
_journal_paper_doi               10.1039/C4SC03635B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C23 H19 N4 Pt, Cl O4, C2 H3 N'
_chemical_formula_sum            'C25 H21 Cl N5 O4 Pt'
_chemical_formula_weight         686.01
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                74.4250(17)
_cell_angle_beta                 82.9797(18)
_cell_angle_gamma                79.6363(18)
_cell_formula_units_Z            2
_cell_length_a                   7.2307(3)
_cell_length_b                   12.0600(5)
_cell_length_c                   14.4710(6)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.23
_cell_measurement_theta_min      3.18
_cell_volume                     1192.09(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_laue_measured_fraction_full 0.957
_diffrn_reflns_laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16896
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.222
_diffrn_reflns_theta_min         3.180
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.412
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.6296.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       needle
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0750P)^2^+1.0290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3881
_reflns_number_total             4132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc03635b2.cif
_cod_data_source_block           david148_0m-p-1
_cod_depositor_comments          'Adding full bibliography for 1519408.cif.'
_cod_database_code               1519408
_audit_block_doi                 10.5517/cc14jrgw
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C11) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C7)
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C2(H2), C5(H5), C14(H14), C9(H9), C13(H13), C10(H10), C4(H4),
  C8(H8), C20(H20), C18(H18), C19(H19)
3.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'