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_7701505
_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         'C347.64 H811.16 In60 N57.94 Se118.97'
_chemical_formula_sum            'C347.64 H811.16 In60 N57.94 Se118.97'
_chemical_formula_weight         22087.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 93.6160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   27.6136(10)
_cell_length_b                   24.8147(9)
_cell_length_c                   24.0930(8)
_cell_measurement_reflns_used    6030
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.5319
_cell_measurement_theta_min      2.7714
_cell_volume                     16476.2(10)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42478
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         1.694
_exptl_absorpt_coefficient_mu    8.663
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_description       prism
_exptl_crystal_F_000             10288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.855
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         15009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9804
_reflns_number_total             15009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01754b2.cif
_cod_data_source_block           CSZ12
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701505
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.399
_shelx_res_checksum              87073
_shelx_fab_checksum              45044