Ionic Indium (III) Chloride Hybrids Incorporating 2,2’-bipyrimidine Ligand: Studies on Photoluminescence and Structural Transformation
Jin, Jian-Ce; Zhuang, Ting-Hui; Lin, Yang-Peng; Lin, Bing-Ye; Jiang, Jiang; Du, Kezhao; Huang, Xiao-ying; Dalton Transactions  (2021) –; doi:10.1039/D1DT03264J

data_7708592
_publ_section_title
;
 Ionic Indium (III) Chloride Hybrids Incorporating
 2,2&#x2019;-bipyrimidine Ligand: Studies on Photoluminescence and
 Structural Transformation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03264J
_journal_year                    2021
_chemical_formula_sum            'C22 H26 Cl8 In2 N6'
_chemical_formula_weight         887.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-31 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                89.960(4)
_cell_angle_beta                 75.832(4)
_cell_angle_gamma                81.441(4)
_cell_formula_units_Z            1
_cell_length_a                   8.7030(4)
_cell_length_b                   9.1050(5)
_cell_length_c                   10.8430(5)
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.8580
_cell_measurement_theta_min      3.8420
_cell_volume                     823.22(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16207
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.689
_diffrn_reflns_theta_min         3.338
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87685
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0180P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2852
_reflns_number_total             3762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03264j2.cif
_cod_data_source_block           x_CCDC1
_cod_database_code               7708592
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              23213
_shelx_hkl_checksum              12757