Influence of para substituents in controlling photophysical behavior and different non-covalent weak interactions in zinc complexes of a phenol based "end-off" compartmental ligand.
Chakraborty, Prateeti; Adhikary, Jaydeep; Samanta, Sugata; Majumder, Ishani; Massera, Chiara; Escudero, Daniel; Ghosh, Sanjib; Bauza, Antonio; Frontera, Antonio; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20032–20044; doi:10.1039/c5dt02768c

data_7036834
_publ_section_title
;
 Influence of para substituents in controlling photophysical behavior and
 different non-covalent weak interactions in zinc complexes of a phenol
 based &quot;end-off&quot; compartmental ligand.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20032
_journal_page_last               20044
_journal_paper_doi               10.1039/c5dt02768c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(Zn2 C24 H34 N4 O7 Cl1), (Zn1 S4 C4 N4)'
_chemical_formula_sum            'C52 H68 Cl2 N12 O14 S4 Zn5'
_chemical_formula_weight         1611.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-28 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                64.249(5)
_cell_angle_beta                 72.7210(10)
_cell_angle_gamma                78.743(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7700(10)
_cell_length_b                   17.504(2)
_cell_length_c                   17.798(2)
_cell_measurement_reflns_used    540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      1.30
_cell_volume                     3411.4(6)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11668
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.889
_diffrn_reflns_theta_max         24.889
_diffrn_reflns_theta_min         1.295
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.745115
_exptl_absorpt_correction_T_min  0.535577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         11668
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0822P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6779
_reflns_number_total             11668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02768c2.cif
_cod_data_source_block           dd483
_cod_depositor_comments
'Adding full bibliography for 7036832--7036834.cif.'
_cod_database_code               7036834
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
?
;
_shelx_res_checksum              41131