Tuning the solid-state emission by co-crystallization through σ- and π-hole directed intermolecular interactions
Bhowal, Rohit; Biswas, Suprakash; Adiyeri Saseendran, Devi Prasad; Koner, Apurba L.; Chopra, Deepak; CrystEngComm 21 (2019) 1940–; doi:10.1039/C8CE02118J

data_7232353
_publ_section_title
;
 Tuning the solid-state emission by co-crystallization through \s- and
 \p-hole directed intermolecular interactions
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1940
_journal_paper_doi               10.1039/C8CE02118J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C50 H44 Cl2 Cu2 F6 N8 O4'
_chemical_formula_sum            'C50 H44 Cl2 Cu2 F6 N8 O4'
_chemical_formula_weight         1132.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-11-20 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                78.399(2)
_cell_angle_beta                 81.520(3)
_cell_angle_gamma                69.720(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0795(5)
_cell_length_b                   11.2522(6)
_cell_length_c                   15.1999(9)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.84
_cell_volume                     1265.16(13)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30604
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.790
_diffrn_reflns_theta_min         2.835
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0485P)^2^+2.6793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4512
_reflns_number_total             5335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02118j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7232351--7232356.cif.'
_cod_database_code               7232353
_shelxl_version_number           2013-4
_shelx_res_checksum              71936