Sulfonated Schiff base dinuclear and polymeric copper(ii) complexes: crystal structures, magnetic properties and catalytic application in Henry reaction
Hazra, Susanta; Karmakar, Anirban; Guedes da Silva, Maria de Fátima C.; Dlháň, L'ubor; Boča, Roman; Pombeiro, Armando J. L.; New J. Chem. 39 (2015) 3424–; doi:10.1039/C5NJ00330J

data_7054675
_publ_section_title
;
 Sulfonated Schiff base dinuclear and polymeric copper(ii) complexes:
 crystal structures, magnetic properties and catalytic application in
 Henry reaction
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3424
_journal_paper_doi               10.1039/C5NJ00330J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C14 H9 Cu N5 O3 S, H2 O'
_chemical_formula_sum            'C14 H11 Cu N5 O4 S'
_chemical_formula_weight         408.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-23 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.219(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5179(6)
_cell_length_b                   15.1779(7)
_cell_length_c                   12.2602(10)
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.39
_cell_volume                     1583.86(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18641
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0653P)^2^+0.7170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                2344
_reflns_number_total             2905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00330j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7054673--7054675.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7054675