Thin film microfluidic synthesis of fluorescent highly substituted pyridines
Yasmin, Lyzu; Eggers, Paul K.; Skelton, Brian W.; Stubbs, Keith A.; Raston, Colin L.; Green Chemistry 16 (2014) 3450–; doi:10.1039/c4gc00881b

data_7216643
_publ_section_title
;
 Thin film microfluidic synthesis of fluorescent highly substituted
 pyridines
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              3450
_journal_paper_doi               10.1039/c4gc00881b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C27 H26 N2'
_chemical_formula_sum            'C27 H26 N2'
_chemical_formula_weight         378.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-10T21:17:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.776(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4217(3)
_cell_length_b                   23.8402(8)
_cell_length_c                   11.7942(4)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.993
_cell_measurement_theta_min      2.907
_cell_volume                     2056.50(13)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0690379
_diffrn_orient_matrix_UB_12      0.0193523
_diffrn_orient_matrix_UB_13      -0.0086095
_diffrn_orient_matrix_UB_21      0.0338878
_diffrn_orient_matrix_UB_22      -0.0195151
_diffrn_orient_matrix_UB_23      -0.0366302
_diffrn_orient_matrix_UB_31      -0.0590977
_diffrn_orient_matrix_UB_32      0.011423
_diffrn_orient_matrix_UB_33      -0.0479997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13457
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.76426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  CrysAlisPro, Oxford Diffraction Ltd.,
  Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+1.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                3289
_reflns_number_total             4047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4gc00881b2.cif
_cod_data_source_block           ly02
_cod_depositor_comments          'Adding full bibliography for 7216643.cif.'
_cod_database_code               7216643