Isostructural Solvates of Naturally Occurring Allocryptopine Exhibit Both Mechanochromic and Hydrochromic Luminescent Properties.
Fang, Jing; Zhang, Qi; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng; ACS omega 3 (2018) 9220–9226; doi:10.1021/acsomega.8b01267

data_4515929
_publ_section_title
;
 Isostructural Solvates of Naturally Occurring Allocryptopine Exhibit Both
 Mechanochromic and Hydrochromic Luminescent Properties.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              9220
_journal_page_last               9226
_journal_paper_doi               10.1021/acsomega.8b01267
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         '2(C21 H23 N O5), 0.5(C6 N2 O2)'
_chemical_formula_sum            'C45 H46 N3 O11'
_chemical_formula_weight         804.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.100(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6658(19)
_cell_length_b                   14.335(3)
_cell_length_c                   13.962(3)
_cell_measurement_reflns_used    905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.38
_cell_measurement_theta_min      2.48
_cell_volume                     2004.7(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15359
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.092
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0865 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.8655. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0840P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2114
_reflns_number_total             3714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01267_si_002.cif
_cod_data_source_block           fj
_cod_database_code               4515929
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O2(0.5) C3(0.5) C4(0.5) C5(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00K(H00C,H00D), C00N(H00E,H00F), C00O(H00H,H00J), C00P(H00K,
 H00N)
3.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00L(H00L), C00M(H00M)
3.c Idealised Me refined as rotating group:
 C00Q(H00O,H00P,H00Q), C00R(H00R,H00S,H00T), C00S(H00U,H00V,H00W)
;
_olex2_submission_special_instructions 'No special instructions were received'