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_7036832
_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 C25 H37 N4 O7), (Zn1 S4 C4 N4), 3(H2 O)'
_chemical_formula_sum            'C54 H80 N12 O17 S4 Zn5'
_chemical_formula_weight         1624.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                90
_cell_angle_beta                 111.291(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.862(5)
_cell_length_b                   8.859(3)
_cell_length_c                   22.798(6)
_cell_measurement_reflns_used    423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      1.21
_cell_volume                     3549.5(18)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22390
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.526
_diffrn_reflns_theta_max         24.526
_diffrn_reflns_theta_min         1.206
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.2859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1597P)^2^+33.3490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.3027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3995
_reflns_number_total             5880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02768c2.cif
_cod_data_source_block           dd298
_cod_depositor_comments
'Adding full bibliography for 7036832--7036834.cif.'
_cod_database_code               7036832
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
The calculated molar mass, density and absorption coefficient include 
six  water  molecules per cell which do not 
appear in the final files because of the  refinements
carried out with data subjected to SQUEEZE.
;
_shelx_res_checksum              35389