The design of dihalogenated TPE monoboronate complexes as mechanofluorochromic crystals
García-González, Ma. Carmen; Navarro-Huerta, Armando; Rodríguez-Muñoz, Fanny Chantal; Vera-Alvízar, Estefanía Guadalupe; Vera Ramírez, Marco A.; Rodríguez-Hernández, Joelis; Rodríguez, Mario; Rodríguez-Molina, Braulio; CrystEngComm 23 (2021) 5908–5917; doi:10.1039/D1CE00442E

data_7242988
_publ_section_title
;
 The design of dihalogenated TPE monoboronate complexes as
 mechanofluorochromic crystals
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5908
_journal_page_last               5917
_journal_paper_doi               10.1039/D1CE00442E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C33 H23 Br2 N O, C4 H8 O'
_chemical_formula_sum            'C37 H31 Br2 N O2'
_chemical_formula_weight         681.45
_chemical_melting_point          428.5(5)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-21
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-02 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                71.5265(15)
_cell_angle_beta                 77.3805(15)
_cell_angle_gamma                71.2592(15)
_cell_formula_units_Z            2
_cell_length_a                   9.4088(7)
_cell_length_b                   12.5525(9)
_cell_length_c                   15.2532(11)
_cell_measurement_reflns_used    9229
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.31
_cell_volume                     1604.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24786
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.778
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       Prism
_exptl_crystal_F_000             692
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.198
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0738P)^2^+1.3305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4892
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00442e2.cif
_cod_data_source_block           2b-MCGG-BRM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '428-429' was changed to
'428.5(5)' -- the average value was taken and precision was
estimated.

data item '_exptl_absorpt_correction_type' value 'Multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242988--7242992.cif.
;
_cod_database_code               7242988
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.631
_shelx_res_checksum              51708