Syntheses and exploration of the catalytic activities of organotin(IV) compounds.
Kumar, Manish; Nayek, Hari Pada; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9827–9837; doi:10.1039/d4dt00646a

data_7716053
_publ_section_title
;
 Syntheses and exploration of the catalytic activities of organotin(IV)
 compounds.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9827
_journal_page_last               9837
_journal_paper_doi               10.1039/d4dt00646a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H28 N2 O5 Sn, C H4 O'
_chemical_formula_sum            'C31 H32 N2 O6 Sn'
_chemical_formula_weight         647.320
_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_Int_Tables_number      2
_audit_creation_date             2024-04-21
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.04.08 svn.rfee37e2d for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.921(2)
_cell_angle_beta                 97.576(2)
_cell_angle_gamma                112.023(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7364(3)
_cell_length_b                   12.0005(3)
_cell_length_c                   12.1066(3)
_cell_measurement_reflns_used    15050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1520
_cell_measurement_theta_min      2.4030
_cell_volume                     1429.75(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9952
_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     39.00  67.00   1.00   21.83    --   13.76 178.00 -60.00   28
  2  \w    -81.00   1.00   1.00   21.83    --  -15.95 -38.00   0.00   82
  3  \w    -12.00  30.00   1.00   21.83    --  -15.95  86.00  17.55   42
  4  \w    -82.00  -8.00   1.00   21.83    --  -15.95 -57.00-150.00   74
  5  \w    -72.00  -1.00   1.00   21.83    --  -15.95 -57.00 -60.00   71
  6  \w    -42.00   7.00   1.00   21.83    --  -15.95 -77.00 120.00   49
  7  \w    -22.00  53.00   1.00   21.83    --  -15.95  19.00   0.00   75
  8  \w    -72.00 -39.00   1.00   21.83    --  -15.95 131.00  22.61   33
  9  \w    -29.00  50.00   1.00   21.83    --  -15.95  57.00 120.00   79
 10  \w    -11.00  53.00   1.00   21.83    --  -15.95  19.00 -60.00   64
 11  \w    -68.00 -39.00   1.00   21.83    --  -15.95 124.00 -89.94   29
 12  \w    -75.00 -26.00   1.00   21.83    --  -15.95 135.00 132.40   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23232
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9952
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             659.177
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.6467
_refine_diff_density_min         -0.5416
_refine_diff_density_rms         0.0753
_refine_ls_d_res_high            0.7828
_refine_ls_d_res_low             9.8423
_refine_ls_goodness_of_fit_ref   1.0524
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0524
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5590
_reflns_number_total             6211
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00646a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7716050--7716055.cif.'
_cod_database_code               7716053
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C31(H31a,H31b,
 H31c)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3a), O6(H6)
;
_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
;