Highly open chalcogenide frameworks built from unusual defective supertetrahedral clusters.
Xue, Chaozhuang; Zhang, Li; Wang, Xiaoli; Wang, Xiang; Zhang, Jiaxu; Wu, Tao; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10799–10803; doi:10.1039/c9dt01754b

data_7701504
_publ_section_title
;
 Highly open chalcogenide frameworks built from unusual defective
 supertetrahedral clusters.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10799
_journal_page_last               10803
_journal_paper_doi               10.1039/c9dt01754b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C816.48 H1866.24 In112 N116.64 Se226.32'
_chemical_formula_sum            'C816.48 H1866.24 In112 N116.64 Se226.32'
_chemical_formula_weight         44051.18
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   31.0100(17)
_cell_length_b                   31.0100(17)
_cell_length_c                   36.8077(19)
_cell_measurement_reflns_used    8630
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      13.71
_cell_measurement_theta_min      2.63
_cell_volume                     35395(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            104501
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.809
_diffrn_reflns_theta_max         20.809
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    7.643
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       quadrangular
_exptl_crystal_F_000             20764
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7446
_exptl_transmission_factor_min   0.6152
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         9262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+519.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6001
_reflns_number_total             9262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01754b2.cif
_cod_data_source_block           CSZ11
_cod_original_cell_volume        35395(4)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               7701504
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93206
_shelx_fab_checksum              3040