Exploring cyclohexane/piperazine-urea motifs for spherical halide (X = Cl−/Br−) recognition: effects on anion coordination, photoluminescence, and morphological tunability
Basak, Megha; Das, Asesh; Das, Gopal; CrystEngComm 23 (2021) 7771–7780; doi:10.1039/D1CE01090E

data_7243780
_publ_section_title
;
 Exploring cyclohexane/piperazine-urea motifs for spherical halide (X =
 Cl&#x2212;/Br&#x2212;) recognition: effects on anion coordination,
 photoluminescence, and morphological tunability
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7771
_journal_page_last               7780
_journal_paper_doi               10.1039/D1CE01090E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C60 H102 Br2 F12 N8 O2'
_chemical_formula_weight         1355.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-24 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.074(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.980(2)
_cell_length_b                   8.6346(10)
_cell_length_c                   19.3930(18)
_cell_measurement_reflns_used    4754
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.54
_cell_volume                     3634.5(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.20
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51653
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    1.188
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.2061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2908
_reflns_number_total             6397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01090e2.cif
_cod_data_source_block           L2Br
_cod_depositor_comments
'Adding full bibliography for 7243777--7243781.cif.'
_cod_original_cell_volume        3634.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243780
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54751