Magnetic behaviour vs. structural changes in an isomeric series of binuclear copper(ii) complexes: an experimental and theoretical study
Sharma, Raj Pal; Saini, Anju; Venugopalan, Paloth; Ferretti, Valeria; Spizzo, Federico; Angeli, Celestino; Calzado, Carmen J.; New Journal of Chemistry 38 (2014) 574–; doi:10.1039/c3nj01080e

data_7053863
_publ_section_title
;
 Magnetic behaviour vs. structural changes in an isomeric series of
 binuclear copper(ii) complexes: an experimental and theoretical study
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              574
_journal_paper_doi               10.1039/c3nj01080e
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C28 H42 Cu2 N2 O12 , 2(H2 O)'
_chemical_formula_sum            'C28 H46 Cu2 N2 O14'
_chemical_formula_weight         761.75
_chemical_name_systematic
;
bis(mu2-(2-hydroxyethylamino ethanolato)-bis(m-methoxybenzoate)-di copper(II)dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.1220(10)
_cell_angle_beta                 99.6270(10)
_cell_angle_gamma                114.9430(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5706(2)
_cell_length_b                   8.3360(2)
_cell_length_c                   15.0758(4)
_cell_measurement_reflns_used    1349
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     833.65(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
 SHELXL-97 (Sheldrick, 1997); WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13490
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV (R.H. Blessing, Acta Crystallogr. 1995, A51, 33)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.1673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                4087
_reflns_number_total             4815
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3nj01080e.txt
_cod_data_source_block           meta
_cod_database_code               7053863