Chiral metal–dithiocarbamate complexes with pendant phenolic groups: synthesis, crystallographic, photophysical and in silico study
Patel, Shailykumari K.; Deshmukh, Aniket A.; Kahar, Lata; Raghavaiah, Pallepogu; Singh, Vinay K.; New Journal of Chemistry 48 (2024) 17472–17484; doi:10.1039/D4NJ03057E

data_7063441
_publ_section_title
;
 Chiral metal--dithiocarbamate complexes with pendant phenolic groups:
 synthesis, crystallographic, photophysical and in silico study
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17472
_journal_page_last               17484
_journal_paper_doi               10.1039/D4NJ03057E
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C19 H17 N O'
_chemical_formula_sum            'C19 H17 N O'
_chemical_formula_weight         275.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-09-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-10 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.290(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9937(10)
_cell_length_b                   8.0745(9)
_cell_length_c                   11.8456(14)
_cell_measurement_reflns_used    1902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6470
_cell_measurement_theta_min      3.8780
_cell_volume                     762.43(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1702
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.918
_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     -2.00  89.00   1.00    1.00    --   19.76  57.00 -60.00   91
  2  \w    -12.00  91.00   1.00    1.00    --   19.76  77.00  30.00  103
  3  \w    -49.00  41.00   1.00    1.00    --   19.76 -57.00 -90.00   90
  4  \w     35.00  98.00   1.00    1.00    --   19.76 178.00 -90.00   63
  5  \w     -2.00  89.00   1.00    1.00    --   19.76  57.00-180.00   91
  6  \w     32.00  98.00   1.00    1.00    --   19.76-178.00 150.00   66
  7  \w    -52.00  50.00   1.00    1.00    --  -20.54  77.00  30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0837992000
_diffrn_orient_matrix_UB_12      0.0109477000
_diffrn_orient_matrix_UB_13      0.0144130000
_diffrn_orient_matrix_UB_21      -0.0292096000
_diffrn_orient_matrix_UB_22      -0.0159719000
_diffrn_orient_matrix_UB_23      -0.0570174000
_diffrn_orient_matrix_UB_31      -0.0051373000
_diffrn_orient_matrix_UB_32      -0.0856898000
_diffrn_orient_matrix_UB_33      0.0123733000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8836
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.977
_diffrn_reflns_theta_min         3.449
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.096
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0469P)^2^+0.0146P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                2286
_reflns_number_total             3546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03057e2.cif
_cod_data_source_block           exp_1572
_cod_depositor_comments
'Adding full bibliography for 7063441--7063443.cif.'
_cod_original_cell_volume        762.43(15)
_cod_database_code               7063441
_shelxl_version_number           2012-9
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.957
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              81774
_shelx_hkl_checksum              54843
_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 1.243
_oxdiff_exptl_absorpt_empirical_full_min 0.731