Complexes of thiophene-2,3-dicarboxaldehyde bis(oxime) (2,3BTCOH2) with nickel(II) and copper(II): Synthesis, characterization, crystal structure of 2,3BTCOH2. Rearrangement reaction with nickel(II) bromide
Kusai Alomar; Vincent Gaumet; Magali Allain; Pascal Richomme; Gilles Bouet; Inorganica Chimica Acta 392 (2012) 433–439; doi:10.1016/j.ica.2012.05.029

data_1512649
_publ_section_title
;
 Complexes of thiophene-2,3-dicarboxaldehyde bis(oxime) (2,3BTCOH2) with
 nickel(II) and copper(II): Synthesis, characterization, crystal structure
 of 2,3BTCOH2. Rearrangement reaction with nickel(II) bromide
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              433
_journal_page_last               439
_journal_paper_doi               10.1016/j.ica.2012.05.029
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C6 H6 N2 O2 S'
_chemical_formula_sum            'C6 H6 N2 O2 S'
_chemical_formula_weight         170.19
_chemical_name_common
; 
(1E,1'Z)-2-((Z)-(hydroxyimino)methyl)thiophene-3-carbaldehyde oxime
;
_chemical_name_systematic
; 
(1E,1'Z)-2-((Z)-(hydroxyimino)methyl)thiophene-3-carbaldehyde oxime
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.109(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1796(7)
_cell_length_b                   4.22360(10)
_cell_length_c                   15.7219(4)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      3.62
_cell_volume                     1465.54(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10892
_diffrn_reflns_theta_full        31.09
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1204P)^2^+2.1332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                1763
_reflns_number_total             2257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-433-439-2.cif
_cod_data_source_block           C6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1512649