#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:12:14 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7058006
loop_
_publ_author_name
'Achar, Gautam'
'C. R., Shahini'
'Patil, Siddappa A.'
'Małecki, Jan Grzegorz'
'Budagumpi, Srinivasa'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  86.00   1.00    1.39    --    9.75  77.00  60.00  109
  2  ω    -40.00  61.00   1.00    1.39    --  -11.78  57.00 -60.00  101
  3  ω    -85.00  16.00   1.00    1.39    --  -11.78 -57.00 150.00  101
  4  ω     -4.00  21.00   1.00    1.39    --    9.75 -99.00  60.00   25
  5  ω   -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       'ω 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/[σ²(Fo²)+(0.0535P)²+0.1125P] where P=(Fo²+2Fc²)/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 > 2σ(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'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.500000 0.000000 0.05349(14) Uani 1 2 d S T P . .
O1 O 0.1035(3) 0.8677(2) 0.2539(2) 0.0602(5) Uani 1 1 d . . . . .
O2 O -0.1255(3) 0.7055(3) 0.1991(3) 0.0790(7) Uani 1 1 d . . . . .
N1 N 0.3954(3) 0.3295(2) 0.1296(2) 0.0452(5) Uani 1 1 d . . . . .
N2 N 0.3659(3) 0.3271(2) 0.2387(3) 0.0546(6) Uani 1 1 d . . . . .
N3 N 0.4547(3) 0.5190(2) 0.2594(2) 0.0404(5) Uani 1 1 d . . . . .
C1 C 0.4496(3) 0.4453(2) 0.1392(2) 0.0415(6) Uani 1 1 d . . . . .
C2 C 0.4028(4) 0.4442(3) 0.3146(3) 0.0516(7) Uani 1 1 d . . . . .
H2 H 0.394856 0.473950 0.397277 0.062 Uiso 1 1 calc R . . . .
C3 C 0.5215(4) 0.6551(2) 0.3191(3) 0.0448(6) Uani 1 1 d . . . . .
H3A H 0.624583 0.676583 0.288454 0.054 Uiso 1 1 calc R . . . .
H3B H 0.571139 0.681943 0.409861 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3713(4) 0.7263(2) 0.2944(2) 0.0403(6) Uani 1 1 d . . . . .
C5 C 0.1859(4) 0.6757(3) 0.2529(3) 0.0503(7) Uani 1 1 d . . . . .
H5 H 0.147812 0.591779 0.236596 0.060 Uiso 1 1 calc R . . . .
C6 C 0.0430(4) 0.7448(3) 0.2323(3) 0.0582(8) Uani 1 1 d . . . . .
C7 C 0.2934(4) 0.9225(3) 0.2946(3) 0.0467(6) Uani 1 1 d . . . . .
C8 C 0.3387(5) 1.0462(3) 0.3102(3) 0.0557(7) Uani 1 1 d . . . . .
H8 H 0.243857 1.088462 0.294085 0.067 Uiso 1 1 calc R . . . .
C9 C 0.5249(5) 1.1048(3) 0.3495(3) 0.0539(7) Uani 1 1 d . . . . .
H9 H 0.555575 1.187537 0.359917 0.065 Uiso 1 1 calc R . . . .
C10 C 0.6699(4) 1.0439(3) 0.3742(3) 0.0482(6) Uani 1 1 d . . . . .
C11 C 0.6202(4) 0.9207(2) 0.3581(2) 0.0446(6) Uani 1 1 d . . . . .
H11 H 0.715429 0.878958 0.374823 0.053 Uiso 1 1 calc R . . . .
C12 C 0.4320(4) 0.8572(2) 0.3176(2) 0.0404(6) Uani 1 1 d . . . . .
C13 C 0.8742(5) 1.1083(3) 0.4153(4) 0.0686(9) Uani 1 1 d . . . . .
H13A H 0.903233 1.177113 0.497123 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.897125 1.139466 0.355031 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.952751 1.049539 0.419941 0.103 Uiso 1 1 calc GR . . . .
C14 C 0.3778(4) 0.2111(3) 0.0217(3) 0.0595(8) Uani 1 1 d . . . . .
H14A H 0.344468 0.223894 -0.055523 0.071 Uiso 0.60(2) 1 calc R . . A 1
H14B H 0.275506 0.149215 0.016645 0.071 Uiso 0.60(2) 1 calc R . . A 1
H14C H 0.287512 0.208718 -0.052527 0.071 Uiso 0.40(2) 1 calc R . . A 2
H14D H 0.328581 0.141871 0.039145 0.071 Uiso 0.40(2) 1 calc R . . A 2
C15 C 0.5509(16) 0.1614(13) 0.0294(15) 0.097(4) Uani 0.60(2) 1 d . . . A 1
H15 H 0.535825 0.086801 -0.041014 0.117 Uiso 0.60(2) 1 calc R . . A 1
C16 C 0.7119(11) 0.1918(10) 0.1040(8) 0.074(3) Uani 0.60(2) 1 d . . . A 1
H16 H 0.726243 0.238220 0.189575 0.089 Uiso 0.60(2) 1 calc R . . A 1
C17 C 0.8893(16) 0.1582(18) 0.0651(16) 0.098(4) Uani 0.60(2) 1 d . . . A 1
H17A H 0.855743 0.077463 -0.005620 0.148 Uiso 0.60(2) 1 calc GR . . A 1
H17B H 0.980398 0.155500 0.135003 0.148 Uiso 0.60(2) 1 calc GR . . A 1
H17C H 0.942743 0.220526 0.041467 0.148 Uiso 0.60(2) 1 calc GR . . A 1
C15A C 0.559(2) 0.1939(12) -0.0061(11) 0.045(3) Uani 0.40(2) 1 d . . . A 2
H15A H 0.541504 0.132993 -0.087385 0.054 Uiso 0.40(2) 1 calc R . . A 2
C16A C 0.7285(17) 0.2392(16) 0.0504(18) 0.088(6) Uani 0.40(2) 1 d . . . A 2
H16A H 0.756296 0.326110 0.078679 0.106 Uiso 0.40(2) 1 calc R . . A 2
C17A C 0.896(5) 0.191(4) 0.084(4) 0.23(2) Uani 0.40(2) 1 d . . . A 2
H17F H 1.006164 0.257997 0.121844 0.351 Uiso 0.40(2) 1 calc GR . . A 2
H17D H 0.909854 0.126625 0.009414 0.351 Uiso 0.40(2) 1 calc GR . . A 2
H17E H 0.883142 0.156062 0.143663 0.351 Uiso 0.40(2) 1 calc GR . . A 2
P1 P 0.000000 0.500000 0.500000 0.0539(3) Uani 1 2 d S T P . .
F2 F 0.1888(3) 0.5939(2) 0.5283(3) 0.1109(9) Uani 1 1 d . . . . .
F1 F -0.1290(18) 0.589(2) 0.483(3) 0.162(10) Uani 0.40(3) 1 d . . . B 6
F1A F -0.0972(18) 0.6115(7) 0.5488(18) 0.119(5) Uani 0.60(3) 1 d . . . B 7
F3 F -0.030(3) 0.438(3) 0.3585(15) 0.189(13) Uani 0.41(3) 1 d . . . B 8
F3A F -0.042(2) 0.504(2) 0.3705(15) 0.159(7) Uani 0.59(3) 1 d . . . B 9
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ag1 C1 180.0 . 2_665
C16A C15A C14 136.6(11) . .
C6 O1 C7 121.4(2) . .
N2 N1 C14 119.4(2) . .
C16A C15A H15A 111.7 . .
C17A C16A H16A 112.0 . .
C1 N1 N2 113.5(2) . .
C1 N1 C14 127.0(2) . .
C2 N2 N1 103.2(2) . .
C1 N3 C2 108.6(2) . .
C1 N3 C3 123.9(2) . .
C2 N3 C3 127.3(2) . .
C15A C16A H16A 112.0 . .
C15A C16A C17A 136(2) . .
C16A C17A H17F 109.5 . .
H17F C17A H17D 109.5 . .
C16A C17A H17D 109.5 . .
C16A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
N1 C1 Ag1 128.49(19) . .
N1 C1 N3 103.0(2) . .
N3 C1 Ag1 128.42(18) . .
N2 C2 N3 111.7(3) . .
N2 C2 H2 124.1 . .
N3 C2 H2 124.1 . .
N3 C3 H3A 108.8 . .
N3 C3 H3B 108.8 . .
H17F C17A H17E 109.5 . .
H14A C14 H14B 107.7 . .
H14C C14 H14D 107.8 . .
N3 C3 C4 113.9(2) . .
H3A C3 H3B 107.7 . .
C4 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
C5 C4 C3 123.3(2) . .
C5 C4 C12 118.6(3) . .
C12 C4 C3 118.0(2) . .
C4 C5 H5 118.4 . .
C4 C5 C6 123.2(3) . .
C6 C5 H5 118.4 . .
F3 P1 F2 94.8(9) . .
F1 P1 F2 94.9(6) 2_566 2_566
F1A P1 F2 90.5(3) . .
F1A P1 F2 89.5(3) 2_566 .
F3 P1 F2 85.2(9) 2_566 .
F3 P1 F2 85.2(9) . 2_566
F3A P1 F2 83.3(6) . .
F1A P1 F2 90.5(3) 2_566 2_566
F1 P1 F2 94.9(6) . .
F1 P1 F2 85.1(6) 2_566 .
F3 P1 F2 94.8(9) 2_566 2_566
F3A P1 F2 83.3(6) 2_566 2_566
O1 C6 C5 117.1(3) . .
O2 C6 O1 116.8(3) . .
O2 C6 C5 126.1(3) . .
F3A P1 F2 96.7(6) . 2_566
F1 P1 F2 85.1(6) . 2_566
O1 C7 C8 116.5(3) . .
O1 C7 C12 121.7(2) . .
C12 C7 C8 121.7(3) . .
C7 C8 H8 120.5 . .
F1A P1 F2 89.5(3) . 2_566
C9 C8 C7 118.9(3) . .
C9 C8 H8 120.5 . .
F3A P1 F2 96.7(6) 2_566 .
C8 C9 H9 119.1 . .
C8 C9 C10 121.8(3) . .
C10 C9 H9 119.1 . .
C9 C10 C13 121.4(3) . .
C11 C10 C9 117.9(3) . .
C11 C10 C13 120.7(3) . .
C10 C11 H11 118.9 . .
C10 C11 C12 122.2(3) . .
C12 C11 H11 118.9 . .
C7 C12 C4 117.9(2) . .
C7 C12 C11 117.5(2) . .
C11 C12 C4 124.6(2) . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N1 C14 H14A 108.9 . .
N1 C14 H14B 108.9 . .
N1 C14 H14C 109.0 . .
N1 C14 H14D 109.0 . .
N1 C14 C15 113.4(5) . .
N1 C14 C15A 112.8(5) . .
F2 P1 F2 180.0 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.085(3) .
Ag1 C1 2.085(3) 2_665
C15A H15A 0.9300 .
C15A C16A 1.232(18) .
C16A H16A 0.9300 .
C16A C17A 1.46(4) .
C17A H17F 0.9600 .
C17A H17D 0.9600 .
C17A H17E 0.9600 .
O1 C6 1.374(4) .
O1 C7 1.380(3) .
O2 C6 1.205(4) .
N1 N2 1.376(3) .
N1 C1 1.335(3) .
N1 C14 1.462(4) .
N2 C2 1.287(4) .
N3 C1 1.354(3) .
N3 C2 1.356(3) .
N3 C3 1.458(3) .
C2 H2 0.9300 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.506(4) .
C4 C5 1.338(4) .
C4 C12 1.458(4) .
C5 H5 0.9300 .
C5 C6 1.436(4) .
C7 C8 1.390(4) .
C7 C12 1.387(4) .
C8 H8 0.9300 .
C8 C9 1.367(4) .
C9 H9 0.9300 .
C9 C10 1.392(4) .
C10 C11 1.385(4) .
C10 C13 1.503(4) .
C11 H11 0.9300 .
C11 C12 1.396(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C14 H14D 0.9700 .
C14 C15 1.467(12) .
C14 C15A 1.477(14) .
P1 F2 1.575(2) 2_566
P1 F2 1.575(2) .
P1 F1 1.532(14) 2_566
P1 F1 1.532(14) .
P1 F1A 1.547(7) .
P1 F1A 1.547(7) 2_566
P1 F3 1.513(15) .
P1 F3 1.513(15) 2_566
P1 F3A 1.524(9) .
P1 F3A 1.524(9) 2_566
