Synthesis and soft crystal structure-induced broad emission of (NH<sub>3</sub>C<sub>6</sub>H<sub>12</sub>NH<sub>3</sub>)InBr<sub>5</sub>·2H<sub>2</sub>O.
Biswas, Shuva; Mandal, Arnab; Swain, Diptikanta; Biswas, Kanishka; Chemical communications (Cambridge, England) 60 (2024) 7757–7760; doi:10.1039/d4cc01822b

data_7133157
_publ_section_title
;
 Synthesis and soft crystal structure-induced broad emission of
 (NH<sub>3</sub>C<sub>6</sub>H<sub>12</sub>NH<sub>3</sub>)InBr<sub>5</sub>&#xb7;2H<sub>2</sub>O.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7757
_journal_page_last               7760
_journal_paper_doi               10.1039/d4cc01822b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C6 H22 Br5 In N2 O2'
_chemical_formula_weight         668.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.232(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8333(13)
_cell_length_b                   20.223(3)
_cell_length_c                   10.9317(17)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      26.864
_cell_measurement_theta_min      2.74
_cell_volume                     1731.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      127(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34407
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.352
_diffrn_reflns_theta_min         2.601
_exptl_absorpt_coefficient_mu    12.896
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.700
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0865
_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^)+(0.1505P)^2^+49.7913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3102
_reflns_number_total             3854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01822b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7133156--7133157.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133157
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.359
_shelx_res_checksum              31577
_shelx_hkl_checksum              87627