From fluorogen to fluorophore by elucidation and suppression of ultrafast excited state processes of a Schiff base
Dasgupta, Souradip; Banerjee, Shrobona; Das, Sharmistha; Datta, Anindya; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D1CP02540F

data_7243366
_publ_section_title
;
 From fluorogen to fluorophore by elucidation and suppression of ultrafast
 excited state processes of a Schiff base
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP02540F
_journal_year                    2021
_chemical_formula_moiety         'C26 H22 N4 O2 Zn, Cl O4, H2 O, C H4 O'
_chemical_formula_sum            'C27 H28 Cl N3.5 O8.5 Zn'
_chemical_formula_weight         638.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-13
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.063(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.9433(17)
_cell_length_b                   13.2179(8)
_cell_length_c                   31.7637(17)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.67
_cell_volume                     11215.6(11)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0899
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            142386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         1.925
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0783 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.8718. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.214
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         14005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0752P)^2^+47.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10523
_reflns_number_total             14005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp02540f2.cif
_cod_data_source_block           ad_sdg_mono_sal_01m
_cod_depositor_comments
;

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H56 Cl2 N7 O17 Zn2'
_cod_original_formula_weight         1276.69
_cod_original_formula_moiety
'2(C26 H22 N4 O2 Zn), 2(Cl O4), 2(H2 O), 2(C H4 O)'
_cod_original_formula_units_Z            8
_cod_database_code               7243366
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O01E(H01Q,H01T), O01W(H01W,H01Y)
2.b Secondary CH2 refined with riding coordinates:
 C00Z(H00A,H00B), C01F(H01F,H01G), C01I(H01C,H01D), C01T(H01I,H01J)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00Q(H00Q), C00R(H00R), C00V(H00V),
 C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01D(H01E), C01G(H01H), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S), C01U(H01U), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C024(H024), C025(H025)
2.d Idealised Me refined as rotating group:
 C023(H02A,H02B,H02C), C028(H02D,H02E,H02F)
2.e Idealised tetrahedral OH refined as rotating group:
 O01V(H01V), O027(H027)
;
_shelx_res_checksum              97993
_olex2_submission_special_instructions 'No special instructions were received'