A nano-scale triangular ring cluster of indium-selenide: the structure and templating effect
Yu-Hong Wang; Jing Wu; Xiao-Wei Zhao; Li-Wen Qian; Qin-Yu Zhu; Jie Dai; Chem.Commun. 51 (2015) 10668–; doi:10.1039/C5cc03404C

data_7117361
_publ_section_title
;
 A nano-scale triangular ring cluster of indium-selenide: the structure
 and templating effect
;
_journal_name_full               Chem.Commun.
_journal_page_first              10668
_journal_paper_doi               10.1039/C5cc03404C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C444 H1061 Cl9 In84 Mn23 N148 O7 Se150'
_chemical_formula_weight         31658.89
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   34.7264(6)
_cell_length_b                   34.7264(6)
_cell_length_c                   155.851(3)
_cell_measurement_temperature    293(2)
_cell_volume                     162765(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       148
_diffrn_reflns_limit_l_min       -148
_diffrn_reflns_number            314111
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.782
_diffrn_reflns_theta_max         19.782
_diffrn_reflns_theta_min         2.954
_exptl_absorpt_coefficient_mu    7.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             88566
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_refine_diff_density_max         11.073
_refine_diff_density_min         -4.830
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         16330
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0985
_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^)+(0.0100P)^2^+38000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2164
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                12236
_reflns_number_total             16330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc03404c2.cif
_cod_data_source_block           l
_cod_original_cell_volume        162764(6)
_cod_database_code               7117361
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.126
_shelx_estimated_absorpt_t_max   0.537