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_7230586
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 93.701(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6323(7)
_cell_length_b                   13.5037(11)
_cell_length_c                   52.648(4)
_cell_measurement_reflns_used    88020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     6833.7(9)
_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)'
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_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 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0624
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            83419
_diffrn_reflns_point_group_measured_fraction_full 0.915
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
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_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0333P)^2^+22.4309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7974
_reflns_number_total             11009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00250a3.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7230584--7230586.cif.'
_cod_database_code               7230586
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.738
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_shelx_res_checksum              27740