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_7700322
_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         'C41 H35 N4 O6 Ru, F6 P'
_chemical_formula_sum            'C41 H35 F6 N4 O6 P Ru'
_chemical_formula_weight         925.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.299(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9304(11)
_cell_length_b                   24.117(2)
_cell_length_c                   13.6863(12)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     4185.2(6)
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.154
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.293
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7363
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.737
_refine_ls_R_factor_all          0.1971
_refine_ls_R_factor_gt           0.1476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4305
_refine_ls_wR_factor_ref         0.4740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4431
_reflns_number_total             7363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01650c2.cif
_cod_data_source_block           2jula_0m_sx
_cod_depositor_comments
'Adding full bibliography for 7700322--7700323.cif.'
_cod_original_cell_volume        4185.3(6)
_cod_database_code               7700322
_shelx_shelxl_version_number     2018/1
_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, All O(H) groups
2. 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
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C11(H11), C14(H14), C7(H7), C8(H8), C9(H9), C20(H20),
 C35(H35), C5(H5), C38(H38), C39(H39), C40(H40), C41(H41), C17(H17), C4(H4),
 C34(H34), C25(H25), C24(H24), C23(H23), C22(H22), C33(H33), C32(H32), C31(H31),
  C30(H30), C29(H29), C28(H28)
3.b Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,N4), N1(C26,C25,C24,C23,C22), N2(C31,C30,C29,C28,C27)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O1(H1)
;
_shelx_res_checksum              8386
_shelx_fab_checksum              18954
_olex2_submission_special_instructions 'No special instructions were received'