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_7704593
_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 H23 F3 N5 Ru, F6 P, C7 H8'
_chemical_formula_sum            'C44 H31 F9 N5 P Ru'
_chemical_formula_weight         932.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc21jjrw
_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
;
2020-05-18 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.056(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4892(5)
_cell_length_b                   9.0100(3)
_cell_length_c                   17.9682(8)
_cell_measurement_reflns_used    5445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0210
_cell_measurement_theta_min      3.9600
_cell_volume                     1952.51(14)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11381
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.378
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84661
_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    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 1946 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.284(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0690P)^2^+1.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    0.676
_reflns_Friedel_fraction_max     0.658
_reflns_number_gt                5395
_reflns_number_total             6343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01412e2.cif
_cod_data_source_block           1611142
_cod_database_code               7704593
_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. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(F8) \\sim Ueq, Uanis(F7) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
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), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C29(H29), C33(H33), C35(H35), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42)
3.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'