Synthesis, characterization, biological properties, and molecular docking studies of new phosphoramide-based Ag(i) complexes
Gholivand, Khodayar; Faraghi, Mohammad; Tizhoush, Samaneh K.; Ahmadi, Sara; Yousefian, Mostafa; Mohammadpanah, Fahimeh; Roe, S. Mark; New Journal of Chemistry 46 (2022) 18326–18335; doi:10.1039/D2NJ02748H

data_7061880
_publ_section_title
;
 Synthesis, characterization, biological properties, and molecular docking
 studies of new phosphoramide-based Ag(i) complexes
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18326
_journal_page_last               18335
_journal_paper_doi               10.1039/D2NJ02748H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '2(C17 H17 Ag N2 O2 P), 2(N O3)'
_chemical_formula_sum            'C34 H34 Ag2 N6 O10 P2'
_chemical_formula_weight         964.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-02-05 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.289(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6319(8)
_cell_length_b                   9.1023(5)
_cell_length_c                   24.8356(16)
_cell_measurement_reflns_used    3125
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.0460
_cell_measurement_theta_min      5.3840
_cell_volume                     3729.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_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     38.00  65.00   1.00   10.00    --   36.88-178.00 -30.00   27
  2  \w     37.00 102.00   1.00   10.00    --   36.88 178.00  30.00   65
  3  \w    -19.00  76.00   1.00   10.00    --   36.88 -99.00  30.00   95
  4  \w     12.00 102.00   1.00   10.00    --   36.88  77.00 150.00   90
  5  \w     51.00  90.00   1.00   60.00    --  107.00-111.00-180.00   39
  6  \w     42.00  69.00   1.00   60.00    --  107.00 -45.00 -30.00   27
  7  \w     97.00 132.00   1.00   60.00    --  107.00  45.00-150.00   35
  8  \w     43.00 124.00   1.00   60.00    --  107.00 -45.00 120.00   81
  9  \w     55.00 128.00   1.00   60.00    --  107.00 -30.00-120.00   73
 10  \w     47.00 128.00   1.00   60.00    --  107.00 -77.00-120.00   81
 11  \w     51.00 102.00   1.00   60.00    --  107.00 178.00  30.00   51
 12  \w     40.00  70.00   1.00   60.00    --  107.00-111.00 -90.00   30
 13  \w     51.00 113.00   1.00   60.00    --  107.00 -87.00  26.51   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6341
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.588
_exptl_absorpt_coefficient_mu    9.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2865
_reflns_number_total             3352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02748h2.cif
_cod_data_source_block           as6
_cod_depositor_comments          'Adding full bibliography for 7061880.cif.'
_cod_original_cell_volume        3729.5(4)
_cod_database_code               7061880
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2C), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_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
;