Synthesis, crystal structures, photoluminescence, magnetic and antioxidant properties, and theoretical analysis of Zn(ii) and Cu(ii) complexes of an aminoalcohol ligand supported by benzoate counter anions
I., Mantasha; Shahid, M.; Ahmad, Musheer; Rahisuddin, Rahisuddin; Arif, Rizwan; Tasneem, Sana; Sama, Farasha; Ansari, Istikhar A.; New Journal of Chemistry 43 (2019) 622–; doi:10.1039/C8NJ04122A

data_7057976
_publ_section_title
;
 Synthesis, crystal structures, photoluminescence, magnetic and
 antioxidant properties, and theoretical analysis of Zn(ii) and Cu(ii)
 complexes of an aminoalcohol ligand supported by benzoate counter anions
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              622
_journal_paper_doi               10.1039/C8NJ04122A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C48 H88 Cu3 N6 O30'
_chemical_formula_weight         1419.86
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-06 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                79.582(7)
_cell_angle_beta                 81.993(6)
_cell_angle_gamma                89.202(6)
_cell_formula_units_Z            1
_cell_length_a                   8.8047(19)
_cell_length_b                   11.724(3)
_cell_length_c                   15.674(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      1.75
_cell_volume                     1575.7(7)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26068
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.524
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       Block
_exptl_crystal_F_000             745
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.849
_exptl_transmission_factor_min   0.759
_refine_diff_density_max         2.429
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5859
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1026P)^2^+5.5363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4957
_reflns_number_total             5859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04122a2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057975--7057976.cif.
;
_cod_original_cell_volume        1575.7(6)
_cod_database_code               7057976
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.853
_shelx_res_checksum              6117