Controlled Synthesis of Photoresponsive Bismuthinite (Bi2S3) Nanostructures Mediated Through a New 1D Bismuth-pyrimidylthiolate Coordination Polymer as Molecular Precursor
Kulkarni, Atharva Yeshwant; Karmakar, Gourab; Shah, Alpa Y.; Nigam, Sandeep; Kumbhare, Gayatri; Tyagi, Adish; Butcher, Raymond J.; Chauhan, Rohit Singh; Kumar, N. Naveen; Dalton Transactions  (2023) –; doi:10.1039/D3DT02143B

data_7714124
_publ_section_title
;
 Controlled Synthesis of Photoresponsive Bismuthinite (Bi2S3)
 Nanostructures Mediated Through a New 1D Bismuth-pyrimidylthiolate
 Coordination Polymer as Molecular Precursor
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02143B
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H21 Bi N6 S3'
_chemical_formula_sum            'C18 H21 Bi N6 S3'
_chemical_formula_weight         626.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9192(3)
_cell_length_b                   10.9751(3)
_cell_length_c                   18.2572(5)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.51
_cell_volume                     2187.93(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.758
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70021
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         22.831
_diffrn_reflns_theta_min         1.530
_diffrn_source
;
Argonne National Laboratory Advanced Photon Source
;
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.542
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         11465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0043P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0352
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.754
_reflns_number_gt                11305
_reflns_number_total             11465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02143b2.cif
_cod_data_source_block           shelx
_cod_database_code               7714124
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              86328