Acridine-based macrocyclic fluorescent sensors: self-assembly behavior characterized by crystal structures and a tunable bathochromic-shift in emission induced by H2PO4(-)via adjusting the ring size and rigidity.
Zhang, Dawei; Jiang, Xiaozhi; Yang, Haiqiang; Martinez, Alexandre; Feng, Meiyuan; Dong, Zhiyun; Gao, Guohua; Organic & biomolecular chemistry 11 (2013) 3375–3381; doi:10.1039/c3ob27500k

data_7152886
_publ_section_title
;
 Acridine-based macrocyclic fluorescent sensors: self-assembly behavior
 characterized by crystal structures and a tunable bathochromic-shift in
 emission induced by H2PO4(-)via adjusting the ring size and rigidity.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3375
_journal_page_last               3381
_journal_paper_doi               10.1039/c3ob27500k
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C17 H15.5 Br N2.5 O1.5'
_chemical_formula_weight         358.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.685(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.481(3)
_cell_length_b                   13.824(3)
_cell_length_c                   16.878(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3181.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22227
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  0.5636
_exptl_absorpt_correction_T_min  0.2837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                10002
_reflns_number_total             13934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob27500k.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3181.2(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C17 H15.50 Br N2.50 O1.50'
_cod_database_code               7152886