A rare doubly nitrato and phenoxido bridged trimetallic CuII complex: EPR, antiferromagnetic coupling and theoretical rationalization
Datta, Amitabha; Das, Kuheli; Mane, Sandeep B.; Mendiratta, Shruti; El Fallah, Mohamed Salah; Garribba, Eugenio; Bauzá, Antonio; Frontera, Antonio; Hung, Chen-Hsiung; Sinha, Chittaranjan; RSC Advances 6 (2016) 54856–; doi:10.1039/C6RA10674A

data_7236235
_publ_section_title
;
 A rare doubly nitrato and phenoxido bridged trimetallic CuII complex:
 EPR, antiferromagnetic coupling and theoretical rationalization
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              54856
_journal_paper_doi               10.1039/C6RA10674A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         ' 'C34 H32 Cu3 N6 O10'
_chemical_formula_sum            'C34 H32 Cu3 N6 O10'
_chemical_formula_weight         875.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-18 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.034(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8854(4)
_cell_length_b                   11.6472(5)
_cell_length_c                   16.0930(6)
_cell_measurement_reflns_used    457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.173
_cell_volume                     1634.68(12)
_computing_cell_refinement       'Bruker APEX-II (2008)'
_computing_data_collection       'Bruker APEX-II (2008)'
_computing_data_reduction        'Bruker 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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56645
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.173
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0275P)^2^+2.0803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2990
_reflns_number_total             3619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra10674a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236235
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              22332