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_1570928
_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_sum            'C4 H12 Br3 Cu2 N'
_chemical_formula_weight         440.96
_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-2018/3
_audit_update_record
;
2023-04-02 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.46
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         2.490
_exptl_absorpt_coefficient_mu    15.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_description       niddle
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_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1325
_reflns_number_total             1392
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1570928--1570929.cif.'
_cod_original_cell_volume        1027.5(3)
_cod_database_code               1570928
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