Excitonic cuprophilic interactions in one-dimensional hybrid organic-inorganic crystals.
Hassan, Nahid; Nagaraja, Suneetha; Saha, Sauvik; Tarafder, Kartick; Ballav, Nirmalya; Chemical science 15 (2024) 4075–4085; doi:10.1039/d3sc06255d

data_1570929
_publ_section_title
;
 Excitonic cuprophilic interactions in one-dimensional hybrid
 organic-inorganic crystals.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4075
_journal_page_last               4085
_journal_paper_doi               10.1039/d3sc06255d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Ag2 Br3, C4 H12 N'
_chemical_formula_sum            'C4 H12 Ag2 Br3 N'
_chemical_formula_weight         529.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.535(2)
_cell_length_b                   7.0771(9)
_cell_length_c                   9.6517(11)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.46
_cell_volume                     1129.4(2)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15396
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.443
_exptl_absorpt_coefficient_mu    14.022
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.115
_exptl_crystal_description       Needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0262P)^2^+0.3033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1009
_reflns_number_total             1087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06255d4.cif
_cod_data_source_block           TRY_a
_cod_depositor_comments
'Adding full bibliography for 1570928--1570929.cif.'
_cod_database_code               1570929
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              57630