Coumarin-substituted 1,2,4-triazole-derived silver(i) and gold(i) complexes: synthesis, characterization and anticancer studies
Achar, Gautam; C. R., Shahini; Patil, Siddappa A.; Małecki, Jan Grzegorz; Budagumpi, Srinivasa; New Journal of Chemistry 43 (2019) 1216–; doi:10.1039/C8NJ02927J

data_7058006
_publ_section_title
;
 Coumarin-substituted 1,2,4-triazole-derived silver(i) and gold(i)
 complexes: synthesis, characterization and anticancer studies
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1216
_journal_paper_doi               10.1039/C8NJ02927J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C34 H34 Ag N6 O4, F6 P'
_chemical_formula_sum            'C34 H34 Ag F6 N6 O4 P'
_chemical_formula_weight         843.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-25 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                112.305(5)
_cell_angle_beta                 103.143(4)
_cell_angle_gamma                96.021(4)
_cell_formula_units_Z            1
_cell_length_a                   7.4308(4)
_cell_length_b                   11.7701(6)
_cell_length_c                   11.9184(6)
_cell_measurement_reflns_used    4419
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7340
_cell_measurement_theta_min      4.0790
_cell_volume                     917.75(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -23.00  86.00   1.00    1.39    --    9.75  77.00  60.00  109
  2  \w    -40.00  61.00   1.00    1.39    --  -11.78  57.00 -60.00  101
  3  \w    -85.00  16.00   1.00    1.39    --  -11.78 -57.00 150.00  101
  4  \w     -4.00  21.00   1.00    1.39    --    9.75 -99.00  60.00   25
  5  \w   -100.00 -34.00   1.00    1.39    --  -11.78-179.00  60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564593000
_diffrn_orient_matrix_UB_12      -0.0188754000
_diffrn_orient_matrix_UB_13      -0.0417141000
_diffrn_orient_matrix_UB_21      0.0227266000
_diffrn_orient_matrix_UB_22      0.0625190000
_diffrn_orient_matrix_UB_23      0.0060854000
_diffrn_orient_matrix_UB_31      0.0797332000
_diffrn_orient_matrix_UB_32      0.0133416000
_diffrn_orient_matrix_UB_33      0.0523630000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.397
_diffrn_reflns_theta_min         3.424
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0535P)^2^+0.1125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3427
_reflns_number_total             4326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02927j2.cif
_cod_data_source_block           g3b4
_cod_depositor_comments
'Adding full bibliography for 7058000--7058006.cif.'
_cod_original_cell_volume        917.74(9)
_cod_database_code               7058006
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C34 H38 N6 O4 Ag1 P1 F6'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17F)=Sof(H17D)=Sof(H17E)=FVAR(1)
 Sof(F1)=1-FVAR(2)
 Sof(F1A)=FVAR(2)
 Sof(F3)=1-FVAR(3)
 Sof(F3A)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C14(H14A,H14B), C14(H14C,H14D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C9(H9), C11(H11), C15(H15), C16(H16), C15A(H15A),
 C16A(H16A)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C17A(H17F,H17D,H17E)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.873