Alcohol-solvothermal syntheses, crystal structures and photocatalytic properties of tin selenides with polyselenide ligands
Han, Jingyu; Zhang, Limei; Li, Shufen; Zheng, Wei; Jia, Dingxian; Yuan, Yaxian; CrystEngComm 21 (2019) 1642–; doi:10.1039/C8CE02065E

data_7232249
_publ_section_title
;
 Alcohol-solvothermal syntheses, crystal structures and photocatalytic
 properties of tin selenides with polyselenide ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1642
_journal_paper_doi               10.1039/C8CE02065E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C6 H24 N6 Ni Se12 Sn'
_chemical_formula_sum            'C6 H24 N6 Ni Se12 Sn'
_chemical_formula_weight         1305.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-07 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                89.524(14)
_cell_angle_beta                 75.445(17)
_cell_angle_gamma                75.777(17)
_cell_formula_units_Z            2
_cell_length_a                   10.104(2)
_cell_length_b                   12.048(2)
_cell_length_c                   12.107(2)
_cell_measurement_reflns_used    1373
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.4120
_cell_measurement_theta_min      3.4870
_cell_volume                     1380.5(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Xcalibur,Atlas,Gemini
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10357
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    17.414
_exptl_absorpt_correction_T_max  0.2748
_exptl_absorpt_correction_T_min  0.0976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.005
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1244P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                3999
_reflns_number_total             5043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce02065e2.cif
_cod_data_source_block           compound_8
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232246--7232253.cif.
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_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7232249