Nature of reactant and influence of water on the supramolecular patterns and luminescent properties of organic salts comprising (1,1′-biphenyl)-4,4′-disulfonate and triphenylmethanaminium
Li, Ya-Nan; Huo, Li-Hua; Deng, Zhao-Peng; Xie, Xin-Yu; Zhu, Zhi-Biao; Gao, Shan; RSC Advances 5 (2015) 41692–; doi:10.1039/C5RA04497A

data_7235918
_publ_section_title
;
 Nature of reactant and influence of water on the supramolecular patterns
 and luminescent properties of organic salts comprising
 (1,1&#x2032;-biphenyl)-4,4&#x2032;-disulfonate and triphenylmethanaminium
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              41692
_journal_paper_doi               10.1039/C5RA04497A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety
'C12 H8 O6 S2, 2(C19 H18 N), 2(C3 H7 N O), 3(H2 O)'
_chemical_formula_sum            'C56 H64 N4 O11 S2'
_chemical_formula_weight         1033.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_method           SHELXL-97
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.265(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8413(12)
_cell_length_b                   12.9378(8)
_cell_length_c                   18.2777(17)
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.23
_cell_volume                     2672.5(4)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10086
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0683P)^2^+0.8082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                4200
_reflns_number_total             6111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04497a2.cif
_cod_data_source_block           14
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235918