Rationally designed curcumin based ruthenium(ii) antimicrobials effective against drug-resistant Staphylococcus aureus.
Srivastava, Payal; Shukla, Manjulika; Kaul, Grace; Chopra, Sidharth; Patra, Ashis K.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11822–11828; doi:10.1039/c9dt01650c

data_7700323
_publ_section_title
;
 Rationally designed curcumin based ruthenium(ii) antimicrobials effective
 against drug-resistant Staphylococcus aureus.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11822
_journal_page_last               11828
_journal_paper_doi               10.1039/c9dt01650c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C45 H33 N4 O6 Ru, F6 P'
_chemical_formula_sum            'C45 H33 F6 N4 O6 P Ru'
_chemical_formula_weight         971.79
_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'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-10-15 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.698(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.829(6)
_cell_length_b                   11.353(3)
_cell_length_c                   37.793(10)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.2
_cell_volume                     9172(4)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1467
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            45704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8066
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.1248
_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^)+(0.1962P)^2^+127.0270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3225
_refine_ls_wR_factor_ref         0.3656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4975
_reflns_number_total             8066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01650c2.cif
_cod_data_source_block           16marb_0m
_cod_depositor_comments
'Adding full bibliography for 7700322--7700323.cif.'
_cod_database_code               7700323
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P1-F7
 1.5 with sigma of 0.02
 O2-C1
 1.5 with sigma of 0.02
 C11-C10
 1.5 with sigma of 0.02
 C14-C13
 1.34 with sigma of 0.002
 O6-C22
 1.43 with sigma of 0.02
 C16-C14
 1.5 with sigma of 0.02
 C14-C16
 1.4 with sigma of 0.02
 F1-F7
 2.2 with sigma of 0.02
 F3-P1
 1.6 with sigma of 0.02
 F4-P1
 1.6 with sigma of 0.02
 C17-C14
 2.5 with sigma of 0.004
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C4) = Uanis(C5)
Uanis(C14) = Uanis(C13)
5. Others
 Sof(H13)=Sof(C15)=Sof(H15)=1-FVAR(1)
 Sof(H13A)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(F3)=1-FVAR(2)
 Sof(F4)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C5(H5A), C8(H8), C17(H17), C18(H18), C21(H21), C35(H35),
 C36(H36), C37(H37), C40(H40), C41(H41), C46(H46), C45(H45), C44(H44), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C9(H9),
 C13(H13A), C13(H13), C14(H14), C15(H15)
6.b Fitted hexagon refined as free rotating group:
 C6(C7,C2,C3,C4,C5), C16(C17,C18,C19,C20,C21)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_shelx_res_checksum              94314
_shelx_fab_checksum              88674
_olex2_submission_special_instructions 'No special instructions were received'