Phenanthroimidazole derivatives with minor structural differences: crystalline polymorphisms, different molecular packing, and totally different mechanoluminescence
Yu, Yun; Fan, Yuanyuan; Wang, Can; Wei, Yao; Liao, Qiuyan; Li, Qianqian; Li, Zhen; Journal of Materials Chemistry C 7 (2019) 13759–; doi:10.1039/C9TC05218F

data_7238035
_publ_section_title
;
 Phenanthroimidazole derivatives with minor structural differences:
 crystalline polymorphisms, different molecular packing, and totally
 different mechanoluminescence
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13759
_journal_paper_doi               10.1039/C9TC05218F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C37 H37 B N2 O2'
_chemical_formula_weight         552.49
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-21 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
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_refine_ls_extinction_coef       0.024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0682
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_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^)+(0.1062P)^2^+0.3334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4316
_reflns_number_total             5669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc05218f2.cif
_cod_data_source_block           mo_171113A_0m
_cod_original_cell_volume        1537.5(5)
_cod_database_code               7238035
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              87570