Organotin metalloligands for selective sensing of metal ions
Vinayak, Richa; Nayek, Hari Pada; New Journal of Chemistry 43 (2019) 7259–; doi:10.1039/C9NJ00944B

data_7058280
_publ_section_title
;
 Organotin metalloligands for selective sensing of metal ions
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7259
_journal_paper_doi               10.1039/C9NJ00944B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C92 H120 N4 O18 Sn4'
_chemical_formula_weight         2044.67
_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_method           SHELXL-2016/6
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                87.428(2)
_cell_angle_beta                 84.224(2)
_cell_angle_gamma                74.133(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2776(7)
_cell_length_b                   17.0387(10)
_cell_length_c                   22.7943(13)
_cell_measurement_reflns_used    202965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.343
_cell_measurement_theta_min      2.203
_cell_volume                     4562.7(5)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Microsoft word 2013'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            202910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
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_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.124
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+21.8341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13627
_reflns_number_total             16665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00944b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7058279--7058282.cif.'
_cod_database_code               7058280
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              81932