1,4-Dihydropyridines: discovery of minimal AIEEgens and their mitochondrial imaging applications
Zhang, Wei; Wang, Na; Liu, Yan-Hong; Jiao, Shu-Yan; Zhang, Wei-Wei; Pu, Xue-Mei; Yu, Xiao-Qi; Journal of Materials Chemistry B 5 (2017) 464–; doi:10.1039/C6TB02135B

data_7236438
_publ_section_title
;
 1,4-Dihydropyridines: discovery of minimal AIEEgens and their
 mitochondrial imaging applications
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              464
_journal_paper_doi               10.1039/C6TB02135B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C16 H25 N O4, C H2'
_chemical_formula_sum            'C17 H27 N O4'
_chemical_formula_weight         309.39
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.25 svn.r3098 for OlexSys, GUI svn.r4951)
;
_audit_update_record
;
2015-09-14 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   32.5484(12)
_cell_length_b                   32.5484(12)
_cell_length_c                   8.2649(3)
_cell_measurement_reflns_used    2506
_cell_measurement_temperature    110
_cell_measurement_theta_max      72.2230
_cell_measurement_theta_min      4.6810
_cell_volume                     7582.8(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
  1 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  -60.0000 84

  2 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  -30.0000 67

  3 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  -90.0000 84

  4 omega   27.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -130.0000  107.0000 66

  5 omega   39.00  109.00   1.0000    7.0100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

  6 omega   40.00   98.00   1.0000    7.0100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

  7 omega   40.00   98.00   1.0000    7.0100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

  8 omega   38.00   91.00   1.0000    7.0100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

  9 omega   39.00  109.00   1.0000    7.0100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

 10 omega   91.00  116.00   1.0000    7.0100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0498141000
_diffrn_orient_matrix_UB_12      0.0440236000
_diffrn_orient_matrix_UB_13      -0.0130948000
_diffrn_orient_matrix_UB_21      0.0212966000
_diffrn_orient_matrix_UB_22      -0.0323403000
_diffrn_orient_matrix_UB_23      -0.0289624000
_diffrn_orient_matrix_UB_31      -0.0069725000
_diffrn_orient_matrix_UB_32      0.0018615000
_diffrn_orient_matrix_UB_33      -0.1837004000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7515
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.613
_diffrn_reflns_theta_min         5.436
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1450P)^2^+6.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2663
_reflns_number_total             3129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6tb02135b5.cif
_cod_data_source_block           added_by_encifer
_cod_original_cell_volume        7582.8(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7236438
_reflns_odcompleteness_completeness 95.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00E(H00D,H00E), C00H(H00L,H00M), C00K(H00T,H00U), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 N005(H005)
2.d Idealised Me refined as rotating group:
 C00F(H00F,H00G,H00H), C00G(H00I,H00J,H00K), C00I(H00N,H00O,H00P), C00J(H00Q,
 H00R,H00S), C00L(H00V,H00W,H00X)
;
_shelx_res_checksum              86277
_shelx_hkl_checksum              65255
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2014-11-26
_olex2_submission_special_instructions 'No special instructions were received'