Ru(III) complexes with pyrazolopyrimidines as anticancer agents: bioactivities and the underlying mechanisms.
Gu, Yun-Qiong; Shen, Wen-Ying; Yang, Qi-Yuan; Chen, Zhen-Feng; Liang, Hong; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1333–1343; doi:10.1039/d1dt02765d

data_7709251
_publ_section_title
;
 Ru(III) complexes with pyrazolopyrimidines as anticancer agents:
 bioactivities and the underlying mechanisms.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1333
_journal_page_last               1343
_journal_paper_doi               10.1039/d1dt02765d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C27 H24 Cl3 N6 O Ru, H2 O, 0.5(C H4 O)'
_chemical_formula_sum            'C27.5 H28 Cl3 N6 O2.5 Ru'
_chemical_formula_weight         689.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-29 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3962(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9942(3)
_cell_length_b                   7.55123(11)
_cell_length_c                   20.9800(3)
_cell_measurement_reflns_used    8552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6700
_cell_measurement_theta_min      3.1290
_cell_volume                     2838.09(8)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.603
_diffrn_reflns_theta_min         2.466
_exptl_absorpt_coefficient_mu    7.401
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0977P)^2^+5.3734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5092
_reflns_number_total             5665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02765d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7709251--7709253.cif.'
_cod_original_cell_volume        2838.11(7)
_cod_original_formula_sum        'C27.50 H28 Cl3 N6 O2.50 Ru'
_cod_database_code               7709251
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.470
_shelx_estimated_absorpt_t_min   0.403
_olex2_refinement_description
;
1. Restrained distances
 O39-H39A = O39-H39B
 0.85 with sigma of 0.02
 O40-C1
 1.5 with sigma of 0.01
 H39A-H39B
 1.34 with sigma of 0.04
2. Rigid bond restraints
 C1, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O40(0.5) H40(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
5.a Rotating group:
 O5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C10(H10), C20(H20), C28(H28), C36(H36), C24(H24), C32(H32),
 C35(H35), C23(H23), C22(H22), C21(H21), C33(H33), C34(H34)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C1(H1A,H1B,H1C)
5.d Idealised tetrahedral OH refined as rotating group:
 O40(H40)
;
_olex2_submission_special_instructions 'No special instructions were received'