Dual role of silver in a fluorogenic <i>N</i>-squaraine probe based on Ag(I)-π interactions.
Vega, Manel; Blasco, Salvador; García-España, Enrique; Soberats, Bartolomé; Frontera, Antonio; Rotger, Carmen; Costa, Antonio; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9367–9371; doi:10.1039/d1dt01408k

data_7707678
_publ_section_title
;
 Dual role of silver in a fluorogenic <i>N</i>-squaraine probe based on
 Ag(I)-\p interactions.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9367
_journal_page_last               9371
_journal_paper_doi               10.1039/d1dt01408k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H9 N4 O2, C16 H36 N'
_chemical_formula_sum            'C34 H45 N5 O2'
_chemical_formula_weight         555.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-04
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                94.262(12)
_cell_angle_beta                 94.357(10)
_cell_angle_gamma                95.865(9)
_cell_formula_units_Z            2
_cell_length_a                   8.329(4)
_cell_length_b                   12.701(4)
_cell_length_c                   15.105(6)
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.561
_cell_measurement_theta_min      2.468
_cell_volume                     1579.5(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.590
_diffrn_reflns_theta_min         2.196
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.9280.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.5528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5550
_reflns_number_total             8855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01408k2.cif
_cod_data_source_block           mo_ma8_0m
_cod_depositor_comments          'Adding full bibliography for 7707678.cif.'
_cod_original_cell_volume        1579.6(11)
_cod_database_code               7707678
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
;
_shelx_res_checksum              40768
_olex2_submission_special_instructions 'No special instructions were received'