Crystal structure of bis(3-bromopyridine-κ<i>N</i>)bis(<i>O</i>-ethyl dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
Kant, Rajni; Kour, Gurvinder; Anthal, Sumati; Neerupama; Sachar, Renu; Acta Crystallographica Section E 71 (2015) m12–m13; doi:10.1107/S2056989014027339

data_2240332
_publ_section_title
;
 Crystal structure of bis(3-bromopyridine-\k<i>N</i>)bis(<i>O</i>-ethyl
 dithiocarbonato-\k^2^<i>S</i>,<i>S</i>')nickel(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m12
_journal_page_last               m13
_journal_paper_doi               10.1107/S2056989014027339
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (C3 H5 O S2)2 (C5 H4 Br N)2]'
_chemical_formula_moiety         'C16 H18 Br2 N2 Ni O2 S4'
_chemical_formula_sum            'C16 H18 Br2 N2 Ni O2 S4'
_chemical_formula_weight         617.09
_chemical_name_systematic
;
Bis(3-bromopyridine-\k<i>N</i>)bis(<i>O</i>-ethyl
dithiocarbonato-\k^2^<i>S</i>,<i>S</i>')nickel(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.121(8)
_cell_angle_beta                 73.935(9)
_cell_angle_gamma                78.517(8)
_cell_formula_units_Z            1
_cell_length_a                   6.8397(7)
_cell_length_b                   9.1952(8)
_cell_length_c                   9.7562(10)
_cell_measurement_reflns_used    1227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4360
_cell_measurement_theta_min      4.1360
_cell_volume                     566.59(10)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and PARST (Nardelli, 1995)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4016
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.682
_refine_ls_extinction_coef       0.0130(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                1510
_reflns_number_total             2230
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5101sup1.cf
_cod_data_source_block           I
_cod_database_code               2240332
_cod_database_fobs_code          2240332