Vapor-phase pi-pi molecular recognition: a fast and solvent-free strategy towards the formation of co-crystalline hollow microtube with 1D optical waveguide and up-conversion emission
Xiaoyu Fang; Xiaogang Yang; Dongpeng Yan; Journal of Materials Chemistry C 5 (2017) 1632–1637; doi:10.1039/C6TC05048D

data_7235189
_publ_section_title
;
 Vapor-phase pi-pi molecular recognition: a fast and solvent-free strategy
 towards the formation of co-crystalline hollow microtube with 1D optical
 waveguide and up-conversion emission
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1632
_journal_page_last               1637
_journal_paper_doi               10.1039/C6TC05048D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C10 H2 N4, C12 H6 S'
_chemical_formula_sum            'C22 H10 N4 S'
_chemical_formula_weight         362.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.021(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.435(6)
_cell_length_b                   12.771(8)
_cell_length_c                   7.237(5)
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.363
_cell_measurement_theta_min      2.687
_cell_volume                     870.8(10)
_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      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2152
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.687
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
R(int) was 0.0789 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8358.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       tube
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         842
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1000P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                734
_reflns_number_total             842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-1632.cif
_cod_data_source_block           1
_cod_database_code               7235189
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.944
_shelx_hkl_checksum              71474
_shelx_res_checksum              8137