Dimesitylboryl-functionalised cyanostilbene derivatives of phenothiazine: distinctive polymorphism-dependent emission and mechanofluorochromism
Arivazhagan, C.; Malakar, Partha; Jagan, R.; Prasad, Edamana; Ghosh, Sundargopal; CrystEngComm 20 (2018) 3162–; doi:10.1039/C8CE00250A

data_7230584
_publ_section_title
;
 Dimesitylboryl-functionalised cyanostilbene derivatives of phenothiazine:
 distinctive polymorphism-dependent emission and mechanofluorochromism
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3162
_journal_paper_doi               10.1039/C8CE00250A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C41 H38 B Br N2 S'
_chemical_formula_weight         681.51
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-01 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.54(3)
_cell_angle_beta                 93.66(3)
_cell_angle_gamma                102.91(3)
_cell_formula_units_Z            2
_cell_length_a                   8.151(7)
_cell_length_b                   14.060(12)
_cell_length_c                   16.644(13)
_cell_measurement_reflns_used    7230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      3.01
_cell_volume                     1835(3)
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_collection       'APEXII (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.318
_diffrn_reflns_theta_min         3.006
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.300
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_refine_diff_density_max         0.433
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0499P)^2^+0.7395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4809
_reflns_number_total             8114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00250a3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7230584--7230586.cif.'
_cod_database_code               7230584
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.713
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_shelx_res_checksum              65276