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_1512648
_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 S1'
_chemical_formula_sum            'C6 H6 N2 O2 S'
_chemical_formula_weight         170.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.979(4)
_cell_angle_beta                 86.753(5)
_cell_angle_gamma                84.647(6)
_cell_formula_units_Z            2
_cell_length_a                   4.9593(3)
_cell_length_b                   5.8203(5)
_cell_length_c                   12.9937(7)
_cell_measurement_reflns_used    4499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3.53
_cell_volume                     371.54(4)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2e (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14013
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9009
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.2830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                1642
_reflns_number_total             2122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-433-439-1.cif
_cod_data_source_block           nanny
_cod_database_code               1512648