Wavelength-Focused Organic Molecule Materials with Diazoacetate or Fumarate as Monofluorophore
Chen, Cheng; Li, Yan; Jia, Xiangxiang; Li, Feifei; Chen, Fangjuan; Liu, Lijian; New J. Chem. 41 (2017) 3719–3722; doi:10.1039/C6NJ03952A

data_7056117
_publ_section_title
;
 Wavelength-Focused Organic Molecule Materials with Diazoacetate or
 Fumarate as Monofluorophore
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              3719
_journal_page_last               3722
_journal_paper_doi               10.1039/C6NJ03952A
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_compound_source        '(-)-Menthyl diazoacetate and acrylonitrile'
_chemical_formula_moiety         'C15 H23 N3 O2'
_chemical_formula_sum            'C15 H23 N3 O2'
_chemical_formula_weight         277.36
_chemical_melting_point          309.15
_chemical_name_systematic        (5R)-5-cyano-3-carbmenthoxy-2-pyrazoline
_chemical_properties_physical    'Heat-sensitive, Photo-sensitive'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2202(2)
_cell_length_b                   10.6578(3)
_cell_length_c                   20.9068(5)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      63.14
_cell_measurement_theta_min      4.66
_cell_volume                     1608.81(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37839
_diffrn_reflns_theta_full        63.44
_diffrn_reflns_theta_max         63.44
_diffrn_reflns_theta_min         4.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick,1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.0068(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.1457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2610
_reflns_number_total             2620
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {fee072c9-e0a0-49bf-b1bf-6afde7aa1c33}
_cod_data_source_file            c6nj03952a2.cif
_cod_data_source_block           added_by_encifer
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7056117