Structural transformation of selenidostannates from 1D to 0D and 2D via a stepwise amine-templated assembly strategy
Hu, Dandan; Zhang, Yingying; Yang, Huajun; Lin, Jian; Wu, Tao; Dalton Trans.  (2017) –; doi:10.1039/C7DT01546A

data_7043230
_publ_section_title
;
 Structural transformation of selenidostannates from 1D to 0D and 2D via a
 stepwise amine-templated assembly strategy
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01546A
_journal_year                    2017
_chemical_formula_moiety         'C28 N8 Se28 Sn12'
_chemical_formula_sum            'C28 N8 Se28 Sn12'
_chemical_formula_weight         4083.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4435(4)
_cell_length_b                   24.4817(6)
_cell_length_c                   14.4494(4)
_cell_measurement_reflns_used    10633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.946
_cell_measurement_theta_min      2.819
_cell_volume                     4755.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10633
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.946
_diffrn_reflns_theta_min         2.819
_exptl_absorpt_coefficient_mu    13.831
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    2.852
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details
;
 Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.439(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+71.4686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.525
_reflns_Friedel_fraction_full    0.665
_reflns_Friedel_fraction_max     0.507
_reflns_number_gt                4963
_reflns_number_total             7826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01546a2.cif
_cod_data_source_block           dd_sq_s
_cod_database_code               7043230
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87704
_shelx_fab_checksum              16122