Remarkable substitution influence on the mechanochromism of cyanostilbene derivatives
Zhao, He; Wang, Yongtao; Harrington, Steven; Ma, Lei; Hu, Shuzhi; Wu, Xue; Tang, Huan; Xue, Mei; Wang, Yubin; RSC Adv. 6 (2016) 66477–; doi:10.1039/C6RA14707K

data_7225919
_publ_section_title
;
 Remarkable substitution influence on the mechanochromism of cyanostilbene
 derivatives
;
_journal_issue                   71
_journal_name_full               'RSC Adv.'
_journal_page_first              66477
_journal_paper_doi               10.1039/C6RA14707K
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C27 H18 N2'
_chemical_formula_sum            'C27 H18 N2'
_chemical_formula_weight         370.43
_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_date             2016-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.436(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.495(4)
_cell_length_b                   13.396(3)
_cell_length_c                   7.8586(17)
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      6.11
_cell_measurement_theta_min      57.86
_cell_volume                     1934.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11027
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         1.108
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9830
_exptl_absorpt_correction_type   'Semi-empirical from equivalents'
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.017(2)
_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'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0692P)^2^+0.0644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2231
_reflns_number_total             3374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra14707k2.cif
_cod_data_source_block           chenhe
_cod_original_cell_volume        1934.7(7)
_cod_database_code               7225919
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.066) H3(0.076) H4(0.079) H5(0.07) H8(0.057) H10(0.059)
 H11(0.061) H16(0.071) H17(0.08) H18(0.078) H19(0.075) H20(0.068) H21(0.06)
 H23(0.069) H24(0.081) H25(0.087) H26(0.078) H27(0.064)
 Fixed X: H2(0.4276) H3(0.4222) H4(0.3242) H5(0.2256) H8(0.1249) H10(0.1228)
 H11(0.2372) H16(-0.1404) H17(-0.2531) H18(-0.2699) H19(-0.1743) H20(-0.0617)
 H21(0.0244) H23(0.4547) H24(0.5409) H25(0.5088) H26(0.3907) H27(0.3046)
 Fixed Y: H2(0.5734) H3(0.4056) H4(0.3102) H5(0.3826) H8(0.5157) H10(0.8065)
 H11(0.8287) H16(0.4952) H17(0.5175) H18(0.6361) H19(0.7366) H20(0.7163)
 H21(0.7166) H23(0.6744) H24(0.7988) H25(0.9538) H26(0.9856) H27(0.8595)
 Fixed Z: H2(-0.0054) H3(-0.0694) H4(-0.0127) H5(0.0939) H8(0.2144)
 H10(0.3383) H11(0.2591) H16(0.2327) H17(0.3248) H18(0.5283) H19(0.6341)
 H20(0.5417) H21(0.3868) H23(0.2529) H24(0.2528) H25(0.1458) H26(0.0318)
 H27(0.0184)
;
_shelx_res_checksum              37146
_shelx_hkl_checksum              99725
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'