Synthesis, characterization and anticancer mechanism studies of fluorinated cyclometalated ruthenium(ii) complexes.
Wen, Ya; Ouyang, Cheng; Li, Quanwen; Rees, Thomas W.; Qiu, Kangqiang; Ji, Liangnian; Chao, Hui; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7044–7052; doi:10.1039/d0dt01412e

data_7704596
_publ_section_title
;
 Synthesis, characterization and anticancer mechanism studies of
 fluorinated cyclometalated ruthenium(ii) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7044
_journal_page_last               7052
_journal_paper_doi               10.1039/d0dt01412e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C37 H21 F5 N5 Ru, F6 P, C7 H8'
_chemical_formula_sum            'C44 H29 F11 N5 P Ru'
_chemical_formula_weight         968.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2589c4
_audit_creation_date             2019-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2020-05-14 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.414(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1180(7)
_cell_length_b                   9.1320(2)
_cell_length_c                   35.8913(9)
_cell_measurement_reflns_used    19181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0750
_cell_measurement_theta_min      4.0090
_cell_volume                     8525.9(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            24015
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.185
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_platon_squeeze_details
;
TITL 1611141_a.res in I2/a
CELL   27.1180    9.1320   35.8913     90.00    106.41     90.00
SPGR I2/a
C101 0.726 0.375 0.237 !       6.03 eA-3
C102 0.250 0.707 0.314 !       4.71 eA-3
C103 0.774 0.623 0.018 !       4.25 eA-3
C104 0.271 0.320 0.008 !       4.08 eA-3
C105 0.725 0.338 0.203 !       3.75 eA-3
C106 0.253 0.773 0.230 !       3.65 eA-3
C107 0.729 0.375 0.279 !       2.86 eA-3
C108 0.201 0.266 0.486 !       2.71 eA-3
Q109 0.704 0.465 0.237 !       0.73 eA-3
C110 0.722 0.148 0.190 !       0.67 eA-3
Q111 0.713 0.607 0.007 !       0.64 eA-3
Q112 0.960 0.027 0.186 !       0.58 eA-3
Q113 0.095 0.034 0.070 !       0.57 eA-3
Q114 0.429 0.631 0.072 !       0.57 eA-3
Q115 0.890 0.462 0.157 !       0.56 eA-3
Q116 0.189 0.717 0.204 !       0.51 eA-3
Q117 0.007 0.026 0.192 !       0.50 eA-3
Q118 0.837 0.784 0.115 !       0.50 eA-3
;
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.068
_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     560
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+9.4325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7700
_reflns_number_total             9509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01412e2.cif
_cod_data_source_block           1611141_sq
_cod_database_code               7704596
_shelx_shelxl_version_number     2014/7
_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:
 C16(H16), C2(H2), C30(H30), C17(H17), C22(H22), C28(H28), C8(H8), C20(H20),
 C5(H5), C25(H25), C15(H15), C4(H4), C9(H9), C3(H3), C10(H10), C23(H23),
 C18(H18), C24(H24), C13(H13), C19(H19), C42(H42), C40(H40), C14(H14), C38(H38),
  C43(H43), C39(H39)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'