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_7704598
_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 H24 F2 N5 Ru, 1.25(F6 P), 0.25(N)'
_chemical_formula_sum            'C37 H24 F9.5 N5.25 P1.25 Ru'
_chemical_formula_weight         862.40
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc258992
_audit_creation_date             2019-09-12
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.0261(4)
_cell_length_b                   24.0261(4)
_cell_length_c                   25.2884(7)
_cell_measurement_reflns_used    12787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0730
_cell_measurement_theta_min      3.4920
_cell_volume                     14597.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53709
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.222
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45816
_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    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             6896
_platon_squeeze_details
;
TITL 1610282_a.res in P4/ncc
CELL   24.0261   24.0261   25.2884     90.00     90.00     90.00
SPGR P4/ncc
C101 0.250 0.256 0.305 !       2.62 eA-3
Q102 0.750 0.755 0.383 !       2.42 eA-3
C103 0.561 0.063 0.248 !       2.19 eA-3
C104 0.112 0.915 0.248 !       2.17 eA-3
C105 0.534 0.031 0.253 !       1.65 eA-3
Q106 0.250 0.247 0.172 !       1.62 eA-3
Q107 0.509 0.450 0.162 !       1.62 eA-3
Q108 0.044 0.358 0.247 !       1.39 eA-3
Q109 0.658 0.055 0.244 !       1.34 eA-3
Q110 0.563 0.011 0.269 !       1.28 eA-3
Q111 0.775 0.662 0.219 !       1.20 eA-3
C112 0.750 0.756 0.656 !       1.15 eA-3
Q113 0.678 0.775 0.892 !       1.01 eA-3
Q114 0.220 0.213 0.615 !       0.91 eA-3
Q115 0.405 0.040 0.722 !       0.86 eA-3
Q116 0.196 0.400 0.815 !       0.85 eA-3
Q117 0.750 0.758 0.930 !       0.76 eA-3
Q118 0.005 0.723 0.992 !       0.73 eA-3
Q119 0.254 0.017 0.904 !       0.73 eA-3
Q120 0.235 0.808 0.255 !       0.69 eA-3
Q121 0.829 0.593 0.251 !       0.68 eA-3
Q122 0.387 0.007 0.748 !       0.68 eA-3
Q123 0.959 0.257 0.508 !       0.67 eA-3
Q124 0.756 0.987 0.468 !       0.66 eA-3
Q125 0.500 0.769 0.554 !       0.66 eA-3
Q126 0.750 0.249 0.867 !       0.65 eA-3
Q127 0.678 0.087 0.361 !       0.63 eA-3
Q128 0.304 0.234 0.770 !       0.62 eA-3
Q129 0.066 0.296 0.671 !       0.62 eA-3
Q130 0.233 0.203 0.145 !       0.59 eA-3
Q131 0.415 0.781 0.292 !       0.59 eA-3
Q132 0.281 0.993 0.915 !       0.59 eA-3
Q133 0.604 0.883 0.749 !       0.58 eA-3
Q134 0.969 0.226 0.045 !       0.58 eA-3
Q135 0.490 0.720 0.013 !       0.57 eA-3
Q136 0.993 0.257 0.367 !       0.57 eA-3
Q137 0.953 0.740 0.435 !       0.56 eA-3
Q138 0.149 0.483 0.961 !       0.56 eA-3
Q139 0.531 0.992 0.274 !       0.56 eA-3
Q140 0.466 0.258 0.937 !       0.55 eA-3
Q141 0.710 0.827 0.760 !       0.55 eA-3
Q142 0.523 0.837 0.707 !       0.54 eA-3
Q143 0.039 0.184 0.934 !       0.53 eA-3
Q144 0.537 0.258 0.947 !       0.53 eA-3
Q145 0.206 0.476 0.954 !       0.52 eA-3
Q146 0.209 0.788 0.777 !       0.52 eA-3
Q147 0.566 0.096 0.671 !       0.51 eA-3
Q148 0.196 0.058 0.879 !       0.50 eA-3
Q149 0.741 0.804 0.772 !       0.50 eA-3
Q150 0.925 0.617 0.720 !       0.50 eA-3
;
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8333
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0700P)^2^+58.6099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6025
_reflns_number_total             8333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01412e2.cif
_cod_data_source_block           1610282_sq
_cod_original_cell_volume        14597.8(6)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C37 H24 F9.50 N5.25 P1.25 Ru'
_cod_database_code               7704598
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C30(H30), C33(H33), C36(H36), C37(H37)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'