X-ray characterization and magnetic properties of dioxygen-bridged Cu^II^ and Mn^III^ Schiff base complexes
Yahsi, Yasemin; Acta Crystallographica Section C 72 (2016) 585–592; doi:10.1107/S2053229616008974

data_2020542
_publ_section_title
;
 X-ray characterization and magnetic properties of dioxygen-bridged Cu^II^
 and Mn^III^ Schiff base complexes
;
_journal_coeditor_code           UK3124
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              585
_journal_page_last               592
_journal_paper_doi               10.1107/S2053229616008974
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu2 (C10 H10 Br1 N1 O2)2]'
_chemical_formula_moiety         'C20 H20 Br2 Cu2 N2 O4'
_chemical_formula_sum            'C20 H20 Br2 Cu2 N2 O4'
_chemical_formula_weight         639.28
_chemical_name_systematic
Bis(\m-4-bromo-2-{[(3-oxidopropyl)imino]methyl}phenolato)dicopper(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0043(2)
_cell_length_b                   10.2212(2)
_cell_length_c                   22.7814(5)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.40
_cell_volume                     2095.29(8)
_computing_cell_refinement
;
APEX2 (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35997
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+1.5617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                4450
_reflns_number_total             4843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            uk3124sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2020542--2020543.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2020542