Bis[<i>O</i>-propyl <i>N</i>'-(2-thienylcarbonyl)thiocarbamato]nickel(II)
Gomes, Ligia R.; Low, John Nicolson; Schröder, Bernd; Brandão, Paula; Luís M. N. B. F. Santos; Acta Crystallographica Section E 63 (2007) m2588–m2588; doi:10.1107/S1600536807045850

data_2215515
_publ_section_title
;
 Bis[<i>O</i>-propyl
 <i>N</i>'-(2-thienylcarbonyl)thiocarbamato]nickel(II)
;
_journal_coeditor_code           HB2545
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2588
_journal_page_last               m2588
_journal_paper_doi               10.1107/S1600536807045850
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C9 H10 N1 O2 S2)2]'
_chemical_formula_moiety         'C18 H20 N2 Ni O4 S4'
_chemical_formula_sum            'C18 H20 N2 Ni O4 S4'
_chemical_formula_weight         515.31
_chemical_name_systematic
;
Bis[<i>O</i>-propyl <i>N</i>'-(2-thienylcarbonyl)thiocarbamato]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
_cell_angle_alpha                72.742(2)
_cell_angle_beta                 80.847(3)
_cell_angle_gamma                82.978(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2627(3)
_cell_length_b                   10.2917(4)
_cell_length_c                   15.6218(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.34
_cell_measurement_theta_min      3.18
_cell_volume                     1097.40(8)
_computing_cell_refinement
'APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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    0.0536
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10984
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.6558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2975
_reflns_number_total             3845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2545.cif
_cod_data_source_block           I
_cod_database_code               2215515
_cod_database_fobs_code          2215515