Amino alcohols and benzoates-Friends or foes? Tuning nuclearity of Cu(II) complexes, structures, magnetism, DFT and TD-DFT studies, and catecholase like activities
Sama, Farasha; Dhara, Ashish Kumar; Akhtar, Muammad Nadeem; Chen, Yan-Cong; Tong, Mingliang; Shahid, M.; Ansari, Istikhar A.; Raizada, Mukul; Ahmad, Musheer; Siddiqi, Zafar A.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01571B

data_7043340
_publ_section_title
;
 Amino alcohols and benzoates-Friends or foes? Tuning nuclearity of Cu(II)
 complexes, structures, magnetism, DFT and TD-DFT studies, and catecholase
 like activities
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01571B
_journal_year                    2017
_chemical_formula_sum            'C44 H46 Cu2 N6 O12'
_chemical_formula_weight         977.95
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-28 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.402(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0426(14)
_cell_length_b                   10.0519(5)
_cell_length_c                   23.0481(13)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.13
_cell_volume                     5054.5(5)
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.231
_exptl_absorpt_coefficient_mu    0.902
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.866
_exptl_transmission_factor_min   0.797
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+4.6840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3875
_reflns_number_total             4465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01571b2.cif
_cod_data_source_block           complex11
_cod_database_code               7043340
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              68925